5-(4-methylphenyl)sulfonyl-3-propyltriazol-4-amine

C12H16N4O2S — CID 82205202

IUPAC5-(4-methylphenyl)sulfonyl-3-propyltriazol-4-amine
SMILESCCCn1nnc(S(=O)(=O)c2ccc(C)cc2)c1N
InChIInChI=1S/C12H16N4O2S/c1-3-8-16-11(13)12(14-15-16)19(17,18)10-6-4-9(2)5-7-10/h4-7H,3,8,13H2,1-2H3
InChIKeyNTFGMSSQTZLUKA-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.41
Rot. Bonds4

About 5-(4-methylphenyl)sulfonyl-3-propyltriazol-4-amine

5-(4-methylphenyl)sulfonyl-3-propyltriazol-4-amine (PubChem CID 82205202) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 5-(4-methylphenyl)sulfonyl-3-propyltriazol-4-amine.

Molecular Properties

Compound Name5-(4-methylphenyl)sulfonyl-3-propyltriazol-4-amine
PubChem CID82205202
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name5-(4-methylphenyl)sulfonyl-3-propyltriazol-4-amine
SMILESCCCn1nnc(S(=O)(=O)c2ccc(C)cc2)c1N
InChIInChI=1S/C12H16N4O2S/c1-3-8-16-11(13)12(14-15-16)19(17,18)10-6-4-9(2)5-7-10/h4-7H,3,8,13H2,1-2H3
InChIKeyNTFGMSSQTZLUKA-UHFFFAOYSA-N
XLogP1.41
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)sulfonyl-3-propyltriazol-4-amine?
The IUPAC name of 5-(4-methylphenyl)sulfonyl-3-propyltriazol-4-amine (CID 82205202) is 5-(4-methylphenyl)sulfonyl-3-propyltriazol-4-amine.
What is the SMILES notation for 5-(4-methylphenyl)sulfonyl-3-propyltriazol-4-amine?
The canonical SMILES for 5-(4-methylphenyl)sulfonyl-3-propyltriazol-4-amine is CCCn1nnc(S(=O)(=O)c2ccc(C)cc2)c1N.
What is the InChIKey of 5-(4-methylphenyl)sulfonyl-3-propyltriazol-4-amine?
The InChIKey is NTFGMSSQTZLUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-3-8-16-11(13)12(14-15-16)19(17,18)10-6-4-9(2)5-7-10/h4-7H,3,8,13H2,1-2H3.
What are the key properties of 5-(4-methylphenyl)sulfonyl-3-propyltriazol-4-amine?
5-(4-methylphenyl)sulfonyl-3-propyltriazol-4-amine has a molecular weight of 280.35 g/mol, XLogP of 1.41, 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-propyltriazol-4-amine is sourced from PubChem (CID 82205202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).