CAS 90842-92-5 | 4-ALLYL-5-PYRIDIN-4-YL-4H-[1,2,4]TRIAZOLE-3-THIOL | CAS Number 90842-92-5

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90842-92-5 | 4-ALLYL-5-PYRIDIN-4-YL-4H-[1,2,4]TRIAZOLE-3-THIOL

CAS No: 90842-92-5 Catalog No: AG00GTPR MDL No:MFCD01038799

Product Description

Catalog Number:

AG00GTPR

Chemical Name:

4-ALLYL-5-PYRIDIN-4-YL-4H-[1,2,4]TRIAZOLE-3-THIOL

CAS Number:

90842-92-5

Molecular Formula:

C10H10N4S

Molecular Weight:

218.2782

MDL Number:

MFCD01038799

IUPAC Name:

4-prop-2-enyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

InChI:

InChI=1S/C10H10N4S/c1-2-7-14-9(12-13-10(14)15)8-3-5-11-6-4-8/h2-6H,1,7H2,(H,13,15)

InChI Key:

YDSITGDYTVXFBE-UHFFFAOYSA-N

SMILES:

C=CCn1c(S)nnc1c1ccncc1

Properties

Complexity:

294

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

218.063g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

218.278g/mol

Monoisotopic Mass:

218.063g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

72.6A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.2

Literature

Title	Journal
4-Allyl-5-pyridin-4-yl-2,4-dihydro-3H-1,2,4-triazole-3-thione: synthesis, experimental and theoretical characterization.	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20120601
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101
Microsphere-based protease assays and screening application for lethal factor and factor Xa.	Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
Synthesis and structure elucidation of some new thioether derivatives of 1,2,4-triazoline-3-thiones and their antimicrobial activities.	Farmaco (Societa chimica italiana : 1989) 20011201