2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile

C10H8N4S — CID 728267

IUPAC2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1ccccc1CSc1ncn[nH]1
InChIInChI=1S/C10H8N4S/c11-5-8-3-1-2-4-9(8)6-15-10-12-7-13-14-10/h1-4,7H,6H2,(H,12,13,14)
InChIKeyGMRJGXUYTWUBAX-UHFFFAOYSA-N
MW216.27 g/mol
LogP1.97
Rot. Bonds3

About 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile

2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile (PubChem CID 728267) has the molecular formula C10H8N4S and a molecular weight of 216.27 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile
PubChem CID728267
Molecular FormulaC10H8N4S
Molecular Weight216.27 g/mol
Exact Mass216.05
IUPAC Name2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1ccccc1CSc1ncn[nH]1
InChIInChI=1S/C10H8N4S/c11-5-8-3-1-2-4-9(8)6-15-10-12-7-13-14-10/h1-4,7H,6H2,(H,12,13,14)
InChIKeyGMRJGXUYTWUBAX-UHFFFAOYSA-N
XLogP1.97
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine-2-carbonitrile
CID 55209838
N-methyl-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridin-2-amine
CID 62467120
2-(1H-benzimidazol-2-ylsulfanylmethyl)benzonitrile;hydrobromide
CID 20997813
CID 143152957
CID 143152957
4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine-2-carbonitrile
CID 63885411
2-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzonitrile
CID 16876398
2-[(5-chloro-2-pyridinyl)sulfanylmethyl]benzonitrile
CID 60732942
2-(disulfanylmethyl)benzonitrile
CID 129166885
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]benzonitrile
CID 5145216
2-[(4-bromophenyl)sulfanylmethyl]benzonitrile
CID 43235889
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 60722997
2-(naphthalen-2-ylsulfanylmethyl)benzonitrile
CID 7571368

Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile (CID 728267) is 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile is N#Cc1ccccc1CSc1ncn[nH]1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile?
The InChIKey is GMRJGXUYTWUBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4S/c11-5-8-3-1-2-4-9(8)6-15-10-12-7-13-14-10/h1-4,7H,6H2,(H,12,13,14).
What are the key properties of 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile?
2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile has a molecular weight of 216.27 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 728267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).