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

C10H8N4S — CID 2385678

IUPAC4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C10H8N4S/c11-5-8-1-3-9(4-2-8)6-15-10-12-7-13-14-10/h1-4,7H,6H2,(H,12,13,14)
InChIKeyAZFXXVUZJGCSPH-UHFFFAOYSA-N
MW216.27 g/mol
LogP1.97
Rot. Bonds3

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

4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile (PubChem CID 2385678) has the molecular formula C10H8N4S and a molecular weight of 216.27 g/mol. Its IUPAC name is 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile
PubChem CID2385678
Molecular FormulaC10H8N4S
Molecular Weight216.27 g/mol
Exact Mass216.05
IUPAC Name4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C10H8N4S/c11-5-8-1-3-9(4-2-8)6-15-10-12-7-13-14-10/h1-4,7H,6H2,(H,12,13,14)
InChIKeyAZFXXVUZJGCSPH-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(benzylsulfanyl)-4H-1,2,4-triazol-3-amine
CID 737272
3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazole
CID 719014
3-[(4-methylbenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine
CID 732053
3-benzylthio-1H-1,2,4-triazole
CID 706536
2-Fluorobenzyl 1H-1,2,4-triazol-3-yl sulfide
CID 573296
3-methylbenzyl 1H-1,2,4-triazol-3-yl sulfide
CID 675234
Sbb040972
CID 719019
3-[(2-Methylbenzyl)sulfanyl]-4h-1,2,4-Triazol-4-Amine
CID 731925
5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazole
CID 665060
3-(benzylsulfonyl)-1H-1,2,4-triazole
CID 12917976
3-[(4-methylbenzyl)sulfonyl]-1H-1,2,4-triazole
CID 2063879
3-{[3-(trifluoromethyl)benzyl]sulfanyl}-1H-1,2,4-triazole
CID 1490765

Frequently Asked Questions

What is the IUPAC name of 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile?
The IUPAC name of 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile (CID 2385678) is 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile?
The canonical SMILES for 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile is N#Cc1ccc(CSc2ncn[nH]2)cc1.
What is the InChIKey of 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile?
The InChIKey is AZFXXVUZJGCSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4S/c11-5-8-1-3-9(4-2-8)6-15-10-12-7-13-14-10/h1-4,7H,6H2,(H,12,13,14).
What are the key properties of 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile?
4-(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 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 2385678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).