5-(benzenesulfonyl)-3-pentyltriazol-4-amine

C13H18N4O2S — CID 82205899

IUPAC5-(benzenesulfonyl)-3-pentyltriazol-4-amine
SMILESCCCCCn1nnc(S(=O)(=O)c2ccccc2)c1N
InChIInChI=1S/C13H18N4O2S/c1-2-3-7-10-17-12(14)13(15-16-17)20(18,19)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10,14H2,1H3
InChIKeyFYRFNQQZBCFJDL-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.88
Rot. Bonds6

About 5-(benzenesulfonyl)-3-pentyltriazol-4-amine

5-(benzenesulfonyl)-3-pentyltriazol-4-amine (PubChem CID 82205899) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-3-pentyltriazol-4-amine.

Molecular Properties

Compound Name5-(benzenesulfonyl)-3-pentyltriazol-4-amine
PubChem CID82205899
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name5-(benzenesulfonyl)-3-pentyltriazol-4-amine
SMILESCCCCCn1nnc(S(=O)(=O)c2ccccc2)c1N
InChIInChI=1S/C13H18N4O2S/c1-2-3-7-10-17-12(14)13(15-16-17)20(18,19)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10,14H2,1H3
InChIKeyFYRFNQQZBCFJDL-UHFFFAOYSA-N
XLogP1.88
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-3-pentyltriazol-4-amine?
The IUPAC name of 5-(benzenesulfonyl)-3-pentyltriazol-4-amine (CID 82205899) is 5-(benzenesulfonyl)-3-pentyltriazol-4-amine.
What is the SMILES notation for 5-(benzenesulfonyl)-3-pentyltriazol-4-amine?
The canonical SMILES for 5-(benzenesulfonyl)-3-pentyltriazol-4-amine is CCCCCn1nnc(S(=O)(=O)c2ccccc2)c1N.
What is the InChIKey of 5-(benzenesulfonyl)-3-pentyltriazol-4-amine?
The InChIKey is FYRFNQQZBCFJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-2-3-7-10-17-12(14)13(15-16-17)20(18,19)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10,14H2,1H3.
What are the key properties of 5-(benzenesulfonyl)-3-pentyltriazol-4-amine?
5-(benzenesulfonyl)-3-pentyltriazol-4-amine has a molecular weight of 294.38 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-3-pentyltriazol-4-amine is sourced from PubChem (CID 82205899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).