4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile

C20H14N4S2 — CID 1292696

IUPAC4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1
InChIInChI=1S/C20H14N4S2/c21-13-15-8-10-16(11-9-15)14-26-20-23-22-19(18-7-4-12-25-18)24(20)17-5-2-1-3-6-17/h1-12H,14H2
InChIKeyYLNVXNAXLAPFLA-UHFFFAOYSA-N
MW374.49 g/mol
LogP5.16
Rot. Bonds5

About 4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile

4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 1292696) has the molecular formula C20H14N4S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
PubChem CID1292696
Molecular FormulaC20H14N4S2
Molecular Weight374.49 g/mol
Exact Mass374.07
IUPAC Name4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1
InChIInChI=1S/C20H14N4S2/c21-13-15-8-10-16(11-9-15)14-26-20-23-22-19(18-7-4-12-25-18)24(20)17-5-2-1-3-6-17/h1-12H,14H2
InChIKeyYLNVXNAXLAPFLA-UHFFFAOYSA-N
XLogP5.16
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.49
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-{[5-(4-methylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-(5-methylthiophen-2-yl)methylidene]acetohydrazide
CID 6885889
3-Methylthio-4-phenyl-5-(2-thienyl)-1,2,4-triazole
CID 829881
3-(Difluoromethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 829880
3-(4-Methylphenyl)-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 4125870
2-{[4,5-bis(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-thiophen-2-ylmethylidene]acetohydrazide
CID 6866762
2-[(4,5-Diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 573971
(4-Phenyl-5-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetonitrile
CID 646051
3-Phenyl-5-(thiophen-2-yl)-4-(p-tolyl)-4H-1,2,4-triazole
CID 829417
3-Phenyl-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 1007747
2-{[4,5-bis(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-(5-methylthiophen-2-yl)methylidene]acetohydrazide
CID 6867866
4-[5-Benzylsulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole
CID 2744098
3-(benzylsulfanyl)-4,5-diphenyl-4H-1,2,4-triazole
CID 809897

Frequently Asked Questions

What is the IUPAC name of 4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (CID 1292696) is 4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1.
What is the InChIKey of 4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is YLNVXNAXLAPFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4S2/c21-13-15-8-10-16(11-9-15)14-26-20-23-22-19(18-7-4-12-25-18)24(20)17-5-2-1-3-6-17/h1-12H,14H2.
What are the key properties of 4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 374.49 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 1292696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).