1-[[4-(4-methylphenyl)sulfonylphenyl]methyl]-1,2,4-triazole-3-carbonitrile

C17H14N4O2S — CID 39535736

IUPAC1-[[4-(4-methylphenyl)sulfonylphenyl]methyl]-1,2,4-triazole-3-carbonitrile
SMILESCc1ccc(S(=O)(=O)c2ccc(Cn3cnc(C#N)n3)cc2)cc1
InChIInChI=1S/C17H14N4O2S/c1-13-2-6-15(7-3-13)24(22,23)16-8-4-14(5-9-16)11-21-12-19-17(10-18)20-21/h2-9,12H,11H2,1H3
InChIKeyJQQVNJUVLWKVST-UHFFFAOYSA-N
MW338.39 g/mol
LogP2.34
Rot. Bonds4

About 1-[[4-(4-methylphenyl)sulfonylphenyl]methyl]-1,2,4-triazole-3-carbonitrile

1-[[4-(4-methylphenyl)sulfonylphenyl]methyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 39535736) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is 1-[[4-(4-methylphenyl)sulfonylphenyl]methyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[[4-(4-methylphenyl)sulfonylphenyl]methyl]-1,2,4-triazole-3-carbonitrile
PubChem CID39535736
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC Name1-[[4-(4-methylphenyl)sulfonylphenyl]methyl]-1,2,4-triazole-3-carbonitrile
SMILESCc1ccc(S(=O)(=O)c2ccc(Cn3cnc(C#N)n3)cc2)cc1
InChIInChI=1S/C17H14N4O2S/c1-13-2-6-15(7-3-13)24(22,23)16-8-4-14(5-9-16)11-21-12-19-17(10-18)20-21/h2-9,12H,11H2,1H3
InChIKeyJQQVNJUVLWKVST-UHFFFAOYSA-N
XLogP2.34
TPSA88.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[[4-(4-methylphenyl)sulfonylphenyl]methyl]-1,2,4-triazole-3-carbonitrile 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

N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methanesulfonamide
CID 22771959
1-[(4-methylphenyl)methyl]-3-nitro-1,2,4-triazole
CID 674555
1-[2-(4-cyanophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile
CID 79605103
1-[(4-methylphenyl)methyl]-3-nitropyrazole-4-carbonitrile
CID 2981508
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
1-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile
CID 47295802
1-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole
CID 60617431
1-[(5-chlorothiophen-3-yl)methyl]-1,2,4-triazole-3-carbonitrile
CID 131071014
lithium;methyl 1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylate;1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrate
CID 160666865
1-[(5-bromo-3-pyridinyl)methyl]-1,2,4-triazole-3-carbonitrile
CID 39535735
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole-3-carbonitrile
CID 79025549

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-methylphenyl)sulfonylphenyl]methyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[[4-(4-methylphenyl)sulfonylphenyl]methyl]-1,2,4-triazole-3-carbonitrile (CID 39535736) is 1-[[4-(4-methylphenyl)sulfonylphenyl]methyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[[4-(4-methylphenyl)sulfonylphenyl]methyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[[4-(4-methylphenyl)sulfonylphenyl]methyl]-1,2,4-triazole-3-carbonitrile is Cc1ccc(S(=O)(=O)c2ccc(Cn3cnc(C#N)n3)cc2)cc1.
What is the InChIKey of 1-[[4-(4-methylphenyl)sulfonylphenyl]methyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is JQQVNJUVLWKVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c1-13-2-6-15(7-3-13)24(22,23)16-8-4-14(5-9-16)11-21-12-19-17(10-18)20-21/h2-9,12H,11H2,1H3.
What are the key properties of 1-[[4-(4-methylphenyl)sulfonylphenyl]methyl]-1,2,4-triazole-3-carbonitrile?
1-[[4-(4-methylphenyl)sulfonylphenyl]methyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 338.39 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-methylphenyl)sulfonylphenyl]methyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 39535736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).