CAS 26029-02-7 | 4-isobutyl-5-pyridin-4-yl-4H-1,2,4-triazole-3-thiol | CAS Number 26029-02-7

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26029-02-7 | 4-isobutyl-5-pyridin-4-yl-4H-1,2,4-triazole-3-thiol

CAS No: 26029-02-7 Catalog No: AG016KB9 MDL No:

Product Description

Catalog Number:

AG016KB9

Chemical Name:

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

CAS Number:

26029-02-7

Molecular Formula:

C11H14N4S

Molecular Weight:

234.3207

IUPAC Name:

4-(2-methylpropyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

InChI:

InChI=1S/C11H14N4S/c1-8(2)7-15-10(13-14-11(15)16)9-3-5-12-6-4-9/h3-6,8H,7H2,1-2H3,(H,14,16)

InChI Key:

OLDWWFJZRSOFQL-UHFFFAOYSA-N

SMILES:

CC(Cn1c(S)nnc1c1ccncc1)C

Properties

Complexity:

294

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

234.094g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

234.321g/mol

Monoisotopic Mass:

234.094g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

72.6A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.9

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