5-(4-methylphenyl)sulfonyl-3-prop-2-enyltriazol-4-amine

C12H14N4O2S — CID 82204799

IUPAC5-(4-methylphenyl)sulfonyl-3-prop-2-enyltriazol-4-amine
SMILESC=CCn1nnc(S(=O)(=O)c2ccc(C)cc2)c1N
InChIInChI=1S/C12H14N4O2S/c1-3-8-16-11(13)12(14-15-16)19(17,18)10-6-4-9(2)5-7-10/h3-7H,1,8,13H2,2H3
InChIKeyKWKRBLZTBZSETB-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.19
Rot. Bonds4

About 5-(4-methylphenyl)sulfonyl-3-prop-2-enyltriazol-4-amine

5-(4-methylphenyl)sulfonyl-3-prop-2-enyltriazol-4-amine (PubChem CID 82204799) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 5-(4-methylphenyl)sulfonyl-3-prop-2-enyltriazol-4-amine.

Molecular Properties

Compound Name5-(4-methylphenyl)sulfonyl-3-prop-2-enyltriazol-4-amine
PubChem CID82204799
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name5-(4-methylphenyl)sulfonyl-3-prop-2-enyltriazol-4-amine
SMILESC=CCn1nnc(S(=O)(=O)c2ccc(C)cc2)c1N
InChIInChI=1S/C12H14N4O2S/c1-3-8-16-11(13)12(14-15-16)19(17,18)10-6-4-9(2)5-7-10/h3-7H,1,8,13H2,2H3
InChIKeyKWKRBLZTBZSETB-UHFFFAOYSA-N
XLogP1.19
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(4-methylphenyl)sulfonyl-3-prop-2-enyltriazol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)sulfonyl-3-prop-2-enyltriazol-4-amine?
The IUPAC name of 5-(4-methylphenyl)sulfonyl-3-prop-2-enyltriazol-4-amine (CID 82204799) is 5-(4-methylphenyl)sulfonyl-3-prop-2-enyltriazol-4-amine.
What is the SMILES notation for 5-(4-methylphenyl)sulfonyl-3-prop-2-enyltriazol-4-amine?
The canonical SMILES for 5-(4-methylphenyl)sulfonyl-3-prop-2-enyltriazol-4-amine is C=CCn1nnc(S(=O)(=O)c2ccc(C)cc2)c1N.
What is the InChIKey of 5-(4-methylphenyl)sulfonyl-3-prop-2-enyltriazol-4-amine?
The InChIKey is KWKRBLZTBZSETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-3-8-16-11(13)12(14-15-16)19(17,18)10-6-4-9(2)5-7-10/h3-7H,1,8,13H2,2H3.
What are the key properties of 5-(4-methylphenyl)sulfonyl-3-prop-2-enyltriazol-4-amine?
5-(4-methylphenyl)sulfonyl-3-prop-2-enyltriazol-4-amine has a molecular weight of 278.34 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)sulfonyl-3-prop-2-enyltriazol-4-amine is sourced from PubChem (CID 82204799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).