4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile

C15H11N5S — CID 62268774

IUPAC4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2c(-c3ccccn3)n[nH]c2=S)cc1
InChIInChI=1S/C15H11N5S/c16-9-11-4-6-12(7-5-11)10-20-14(18-19-15(20)21)13-3-1-2-8-17-13/h1-8H,10H2,(H,19,21)
InChIKeyYOQNLDNSQDNCSG-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.92
Rot. Bonds3

About 4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile

4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile (PubChem CID 62268774) has the molecular formula C15H11N5S and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile
PubChem CID62268774
Molecular FormulaC15H11N5S
Molecular Weight293.36 g/mol
Exact Mass293.07
IUPAC Name4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2c(-c3ccccn3)n[nH]c2=S)cc1
InChIInChI=1S/C15H11N5S/c16-9-11-4-6-12(7-5-11)10-20-14(18-19-15(20)21)13-3-1-2-8-17-13/h1-8H,10H2,(H,19,21)
InChIKeyYOQNLDNSQDNCSG-UHFFFAOYSA-N
XLogP2.92
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(6-methyl-3-pyridinyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 62989249
4-[(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile
CID 62268595
6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridine-3-carbonitrile
CID 115389620
3-pyridin-2-yl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 79234048
4-(4-methylpentyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 63002641
4-(3-methoxypropyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 17311024
3-pyridin-2-yl-4-(2-thiophen-3-ylethyl)-1H-1,2,4-triazole-5-thione
CID 61474668
ethyl 2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate
CID 13380693
4-[(1-methylcyclopentyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 63829959
4-[2-[ethyl(methyl)amino]ethyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 55097339
3-pyridin-2-yl-4-(2-thiomorpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione
CID 106326127
4-benzyl-3-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1388410

Frequently Asked Questions

What is the IUPAC name of 4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile?
The IUPAC name of 4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile (CID 62268774) is 4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile is N#Cc1ccc(Cn2c(-c3ccccn3)n[nH]c2=S)cc1.
What is the InChIKey of 4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile?
The InChIKey is YOQNLDNSQDNCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5S/c16-9-11-4-6-12(7-5-11)10-20-14(18-19-15(20)21)13-3-1-2-8-17-13/h1-8H,10H2,(H,19,21).
What are the key properties of 4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile?
4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile has a molecular weight of 293.36 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile is sourced from PubChem (CID 62268774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).