3-butyl-5-(4-methylphenyl)sulfonyltriazol-4-amine

C13H18N4O2S — CID 82205571

IUPAC3-butyl-5-(4-methylphenyl)sulfonyltriazol-4-amine
SMILESCCCCn1nnc(S(=O)(=O)c2ccc(C)cc2)c1N
InChIInChI=1S/C13H18N4O2S/c1-3-4-9-17-12(14)13(15-16-17)20(18,19)11-7-5-10(2)6-8-11/h5-8H,3-4,9,14H2,1-2H3
InChIKeyCWMPLGRGWMQKPT-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.80
Rot. Bonds5

About 3-butyl-5-(4-methylphenyl)sulfonyltriazol-4-amine

3-butyl-5-(4-methylphenyl)sulfonyltriazol-4-amine (PubChem CID 82205571) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-butyl-5-(4-methylphenyl)sulfonyltriazol-4-amine.

Molecular Properties

Compound Name3-butyl-5-(4-methylphenyl)sulfonyltriazol-4-amine
PubChem CID82205571
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name3-butyl-5-(4-methylphenyl)sulfonyltriazol-4-amine
SMILESCCCCn1nnc(S(=O)(=O)c2ccc(C)cc2)c1N
InChIInChI=1S/C13H18N4O2S/c1-3-4-9-17-12(14)13(15-16-17)20(18,19)11-7-5-10(2)6-8-11/h5-8H,3-4,9,14H2,1-2H3
InChIKeyCWMPLGRGWMQKPT-UHFFFAOYSA-N
XLogP1.80
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-(4-methylphenyl)sulfonyltriazol-4-amine?
The IUPAC name of 3-butyl-5-(4-methylphenyl)sulfonyltriazol-4-amine (CID 82205571) is 3-butyl-5-(4-methylphenyl)sulfonyltriazol-4-amine.
What is the SMILES notation for 3-butyl-5-(4-methylphenyl)sulfonyltriazol-4-amine?
The canonical SMILES for 3-butyl-5-(4-methylphenyl)sulfonyltriazol-4-amine is CCCCn1nnc(S(=O)(=O)c2ccc(C)cc2)c1N.
What is the InChIKey of 3-butyl-5-(4-methylphenyl)sulfonyltriazol-4-amine?
The InChIKey is CWMPLGRGWMQKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-3-4-9-17-12(14)13(15-16-17)20(18,19)11-7-5-10(2)6-8-11/h5-8H,3-4,9,14H2,1-2H3.
What are the key properties of 3-butyl-5-(4-methylphenyl)sulfonyltriazol-4-amine?
3-butyl-5-(4-methylphenyl)sulfonyltriazol-4-amine has a molecular weight of 294.38 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-(4-methylphenyl)sulfonyltriazol-4-amine is sourced from PubChem (CID 82205571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).