5-(benzenesulfonyl)-3-prop-2-enyltriazol-4-amine

C11H12N4O2S — CID 82204800

IUPAC5-(benzenesulfonyl)-3-prop-2-enyltriazol-4-amine
SMILESC=CCn1nnc(S(=O)(=O)c2ccccc2)c1N
InChIInChI=1S/C11H12N4O2S/c1-2-8-15-10(12)11(13-14-15)18(16,17)9-6-4-3-5-7-9/h2-7H,1,8,12H2
InChIKeyJBAPNOJVBXDMBN-UHFFFAOYSA-N
MW264.31 g/mol
LogP0.88
Rot. Bonds4

About 5-(benzenesulfonyl)-3-prop-2-enyltriazol-4-amine

5-(benzenesulfonyl)-3-prop-2-enyltriazol-4-amine (PubChem CID 82204800) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-3-prop-2-enyltriazol-4-amine.

Molecular Properties

Compound Name5-(benzenesulfonyl)-3-prop-2-enyltriazol-4-amine
PubChem CID82204800
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name5-(benzenesulfonyl)-3-prop-2-enyltriazol-4-amine
SMILESC=CCn1nnc(S(=O)(=O)c2ccccc2)c1N
InChIInChI=1S/C11H12N4O2S/c1-2-8-15-10(12)11(13-14-15)18(16,17)9-6-4-3-5-7-9/h2-7H,1,8,12H2
InChIKeyJBAPNOJVBXDMBN-UHFFFAOYSA-N
XLogP0.88
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-3-prop-2-enyltriazol-4-amine?
The IUPAC name of 5-(benzenesulfonyl)-3-prop-2-enyltriazol-4-amine (CID 82204800) is 5-(benzenesulfonyl)-3-prop-2-enyltriazol-4-amine.
What is the SMILES notation for 5-(benzenesulfonyl)-3-prop-2-enyltriazol-4-amine?
The canonical SMILES for 5-(benzenesulfonyl)-3-prop-2-enyltriazol-4-amine is C=CCn1nnc(S(=O)(=O)c2ccccc2)c1N.
What is the InChIKey of 5-(benzenesulfonyl)-3-prop-2-enyltriazol-4-amine?
The InChIKey is JBAPNOJVBXDMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-2-8-15-10(12)11(13-14-15)18(16,17)9-6-4-3-5-7-9/h2-7H,1,8,12H2.
What are the key properties of 5-(benzenesulfonyl)-3-prop-2-enyltriazol-4-amine?
5-(benzenesulfonyl)-3-prop-2-enyltriazol-4-amine has a molecular weight of 264.31 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-3-prop-2-enyltriazol-4-amine is sourced from PubChem (CID 82204800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).