5-(4-chlorophenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine

C9H9ClN4O2S — CID 828582

IUPAC5-(4-chlorophenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine
SMILESCS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1N
InChIInChI=1S/C9H9ClN4O2S/c1-17(15,16)14-9(11)12-8(13-14)6-2-4-7(10)5-3-6/h2-5H,1H3,(H2,11,12,13)
InChIKeyOILYLZXNQWQGJA-UHFFFAOYSA-N
MW272.72 g/mol
LogP0.99
Rot. Bonds2

About 5-(4-chlorophenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine

5-(4-chlorophenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine (PubChem CID 828582) has the molecular formula C9H9ClN4O2S and a molecular weight of 272.72 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine
PubChem CID828582
Molecular FormulaC9H9ClN4O2S
Molecular Weight272.72 g/mol
Exact Mass272.01
IUPAC Name5-(4-chlorophenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine
SMILESCS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1N
InChIInChI=1S/C9H9ClN4O2S/c1-17(15,16)14-9(11)12-8(13-14)6-2-4-7(10)5-3-6/h2-5H,1H3,(H2,11,12,13)
InChIKeyOILYLZXNQWQGJA-UHFFFAOYSA-N
XLogP0.99
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.72
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-(4-chlorophenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine (CID 828582) is 5-(4-chlorophenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(4-chlorophenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(4-chlorophenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine is CS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1N.
What is the InChIKey of 5-(4-chlorophenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine?
The InChIKey is OILYLZXNQWQGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O2S/c1-17(15,16)14-9(11)12-8(13-14)6-2-4-7(10)5-3-6/h2-5H,1H3,(H2,11,12,13).
What are the key properties of 5-(4-chlorophenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine?
5-(4-chlorophenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine has a molecular weight of 272.72 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 828582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).