1-[2-(4-cyanophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile

C12H9N5O2S — CID 79605103

IUPAC1-[2-(4-cyanophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ccc(S(=O)(=O)CCn2cnc(C#N)n2)cc1
InChIInChI=1S/C12H9N5O2S/c13-7-10-1-3-11(4-2-10)20(18,19)6-5-17-9-15-12(8-14)16-17/h1-4,9H,5-6H2
InChIKeySHSXLYLWQOHYLM-UHFFFAOYSA-N
MW287.30 g/mol
LogP0.50
Rot. Bonds4

About 1-[2-(4-cyanophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile

1-[2-(4-cyanophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 79605103) has the molecular formula C12H9N5O2S and a molecular weight of 287.30 g/mol. Its IUPAC name is 1-[2-(4-cyanophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(4-cyanophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID79605103
Molecular FormulaC12H9N5O2S
Molecular Weight287.30 g/mol
Exact Mass287.05
IUPAC Name1-[2-(4-cyanophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ccc(S(=O)(=O)CCn2cnc(C#N)n2)cc1
InChIInChI=1S/C12H9N5O2S/c13-7-10-1-3-11(4-2-10)20(18,19)6-5-17-9-15-12(8-14)16-17/h1-4,9H,5-6H2
InChIKeySHSXLYLWQOHYLM-UHFFFAOYSA-N
XLogP0.50
TPSA112.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzonitrile
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4-[2-(azocan-1-yl)ethylsulfonyl]benzonitrile
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4-[2-[2-(cyanomethyl)imidazol-1-yl]ethylsulfonyl]benzonitrile
CID 75432632
4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile
CID 79594686
N-(4-cyanophenyl)-4-(3-cyano-1,2,4-triazol-1-yl)butanamide
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4-[2-(5-pyridin-4-ylpyrazol-1-yl)ethylsulfonyl]benzonitrile
CID 84590158
4-[2-(2,5-dioxoimidazolidin-1-yl)ethylsulfonyl]benzonitrile
CID 79593743
4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile
CID 103722469
1-(3-chloropropyl)-1,2,4-triazole-3-carbonitrile
CID 62951995
1-[[4-(4-methylphenyl)sulfonylphenyl]methyl]-1,2,4-triazole-3-carbonitrile
CID 39535736
4-[2-[ethyl(methyl)amino]ethylsulfonyl]benzonitrile
CID 79506486
4-[2-[(1,3-dimethylpyrazol-4-yl)amino]ethylsulfonyl]benzonitrile
CID 102805471

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyanophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-(4-cyanophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile (CID 79605103) is 1-[2-(4-cyanophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-(4-cyanophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-(4-cyanophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ccc(S(=O)(=O)CCn2cnc(C#N)n2)cc1.
What is the InChIKey of 1-[2-(4-cyanophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is SHSXLYLWQOHYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O2S/c13-7-10-1-3-11(4-2-10)20(18,19)6-5-17-9-15-12(8-14)16-17/h1-4,9H,5-6H2.
What are the key properties of 1-[2-(4-cyanophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile?
1-[2-(4-cyanophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 287.30 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-cyanophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 79605103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).