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

C11H11ClN4O2S — CID 82204801

IUPAC5-(4-chlorophenyl)sulfonyl-3-prop-2-enyltriazol-4-amine
SMILESC=CCn1nnc(S(=O)(=O)c2ccc(Cl)cc2)c1N
InChIInChI=1S/C11H11ClN4O2S/c1-2-7-16-10(13)11(14-15-16)19(17,18)9-5-3-8(12)4-6-9/h2-6H,1,7,13H2
InChIKeyQGJSOJDSCMCPKA-UHFFFAOYSA-N
MW298.76 g/mol
LogP1.53
Rot. Bonds4

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

5-(4-chlorophenyl)sulfonyl-3-prop-2-enyltriazol-4-amine (PubChem CID 82204801) has the molecular formula C11H11ClN4O2S and a molecular weight of 298.76 g/mol. Its IUPAC name is 5-(4-chlorophenyl)sulfonyl-3-prop-2-enyltriazol-4-amine.

Molecular Properties

Compound Name5-(4-chlorophenyl)sulfonyl-3-prop-2-enyltriazol-4-amine
PubChem CID82204801
Molecular FormulaC11H11ClN4O2S
Molecular Weight298.76 g/mol
Exact Mass298.03
IUPAC Name5-(4-chlorophenyl)sulfonyl-3-prop-2-enyltriazol-4-amine
SMILESC=CCn1nnc(S(=O)(=O)c2ccc(Cl)cc2)c1N
InChIInChI=1S/C11H11ClN4O2S/c1-2-7-16-10(13)11(14-15-16)19(17,18)9-5-3-8(12)4-6-9/h2-6H,1,7,13H2
InChIKeyQGJSOJDSCMCPKA-UHFFFAOYSA-N
XLogP1.53
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.76
LogP ≤ 51.53
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-(4-chlorophenyl)sulfonyl-3-prop-2-enyltriazol-4-amine?
The IUPAC name of 5-(4-chlorophenyl)sulfonyl-3-prop-2-enyltriazol-4-amine (CID 82204801) is 5-(4-chlorophenyl)sulfonyl-3-prop-2-enyltriazol-4-amine.
What is the SMILES notation for 5-(4-chlorophenyl)sulfonyl-3-prop-2-enyltriazol-4-amine?
The canonical SMILES for 5-(4-chlorophenyl)sulfonyl-3-prop-2-enyltriazol-4-amine is C=CCn1nnc(S(=O)(=O)c2ccc(Cl)cc2)c1N.
What is the InChIKey of 5-(4-chlorophenyl)sulfonyl-3-prop-2-enyltriazol-4-amine?
The InChIKey is QGJSOJDSCMCPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2S/c1-2-7-16-10(13)11(14-15-16)19(17,18)9-5-3-8(12)4-6-9/h2-6H,1,7,13H2.
What are the key properties of 5-(4-chlorophenyl)sulfonyl-3-prop-2-enyltriazol-4-amine?
5-(4-chlorophenyl)sulfonyl-3-prop-2-enyltriazol-4-amine has a molecular weight of 298.76 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)sulfonyl-3-prop-2-enyltriazol-4-amine is sourced from PubChem (CID 82204801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).