CAS 90871-43-5 | 4-isopropyl-5-pyridin-4-yl-4H-1,2,4-triazole-3-thiol | CAS Number 90871-43-5

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90871-43-5 | 4-isopropyl-5-pyridin-4-yl-4H-1,2,4-triazole-3-thiol

CAS No: 90871-43-5 Catalog No: AG00GTS1 MDL No:MFCD08691558

Product Description

Catalog Number:

AG00GTS1

Chemical Name:

4-isopropyl-5-pyridin-4-yl-4H-1,2,4-triazole-3-thiol

CAS Number:

90871-43-5

Molecular Formula:

C10H12N4S

Molecular Weight:

220.2941

MDL Number:

MFCD08691558

IUPAC Name:

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

InChI:

InChI=1S/C10H12N4S/c1-7(2)14-9(12-13-10(14)15)8-3-5-11-6-4-8/h3-7H,1-2H3,(H,13,15)

InChI Key:

JCEBCTLZJBGPKG-UHFFFAOYSA-N

SMILES:

CC(n1c(S)nnc1c1ccncc1)C

Properties

Complexity:

281

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

220.078g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

220.294g/mol

Monoisotopic Mass:

220.078g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

72.6A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.4

Literature

Title	Journal
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