2-[5-amino-4-(4-methylphenyl)sulfonyltriazol-1-yl]acetonitrile

C11H11N5O2S — CID 82206715

IUPAC2-[5-amino-4-(4-methylphenyl)sulfonyltriazol-1-yl]acetonitrile
SMILESCc1ccc(S(=O)(=O)c2nnn(CC#N)c2N)cc1
InChIInChI=1S/C11H11N5O2S/c1-8-2-4-9(5-3-8)19(17,18)11-10(13)16(7-6-12)15-14-11/h2-5H,7,13H2,1H3
InChIKeyOAFNDGJKVPJSLH-UHFFFAOYSA-N
MW277.31 g/mol
LogP0.53
Rot. Bonds3

About 2-[5-amino-4-(4-methylphenyl)sulfonyltriazol-1-yl]acetonitrile

2-[5-amino-4-(4-methylphenyl)sulfonyltriazol-1-yl]acetonitrile (PubChem CID 82206715) has the molecular formula C11H11N5O2S and a molecular weight of 277.31 g/mol. Its IUPAC name is 2-[5-amino-4-(4-methylphenyl)sulfonyltriazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-amino-4-(4-methylphenyl)sulfonyltriazol-1-yl]acetonitrile
PubChem CID82206715
Molecular FormulaC11H11N5O2S
Molecular Weight277.31 g/mol
Exact Mass277.06
IUPAC Name2-[5-amino-4-(4-methylphenyl)sulfonyltriazol-1-yl]acetonitrile
SMILESCc1ccc(S(=O)(=O)c2nnn(CC#N)c2N)cc1
InChIInChI=1S/C11H11N5O2S/c1-8-2-4-9(5-3-8)19(17,18)11-10(13)16(7-6-12)15-14-11/h2-5H,7,13H2,1H3
InChIKeyOAFNDGJKVPJSLH-UHFFFAOYSA-N
XLogP0.53
TPSA114.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-4-(4-methylphenyl)sulfonyltriazol-1-yl]acetonitrile?
The IUPAC name of 2-[5-amino-4-(4-methylphenyl)sulfonyltriazol-1-yl]acetonitrile (CID 82206715) is 2-[5-amino-4-(4-methylphenyl)sulfonyltriazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-amino-4-(4-methylphenyl)sulfonyltriazol-1-yl]acetonitrile?
The canonical SMILES for 2-[5-amino-4-(4-methylphenyl)sulfonyltriazol-1-yl]acetonitrile is Cc1ccc(S(=O)(=O)c2nnn(CC#N)c2N)cc1.
What is the InChIKey of 2-[5-amino-4-(4-methylphenyl)sulfonyltriazol-1-yl]acetonitrile?
The InChIKey is OAFNDGJKVPJSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2S/c1-8-2-4-9(5-3-8)19(17,18)11-10(13)16(7-6-12)15-14-11/h2-5H,7,13H2,1H3.
What are the key properties of 2-[5-amino-4-(4-methylphenyl)sulfonyltriazol-1-yl]acetonitrile?
2-[5-amino-4-(4-methylphenyl)sulfonyltriazol-1-yl]acetonitrile has a molecular weight of 277.31 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-4-(4-methylphenyl)sulfonyltriazol-1-yl]acetonitrile is sourced from PubChem (CID 82206715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).