2-methylsulfonyl-5-phenyl-1,2,4-triazol-3-amine

C9H10N4O2S — CID 828540

IUPAC2-methylsulfonyl-5-phenyl-1,2,4-triazol-3-amine
SMILESCS(=O)(=O)n1nc(-c2ccccc2)nc1N
InChIInChI=1S/C9H10N4O2S/c1-16(14,15)13-9(10)11-8(12-13)7-5-3-2-4-6-7/h2-6H,1H3,(H2,10,11,12)
InChIKeyXKSKZFNKXNGKCC-UHFFFAOYSA-N
MW238.27 g/mol
LogP0.34
Rot. Bonds2

About 2-methylsulfonyl-5-phenyl-1,2,4-triazol-3-amine

2-methylsulfonyl-5-phenyl-1,2,4-triazol-3-amine (PubChem CID 828540) has the molecular formula C9H10N4O2S and a molecular weight of 238.27 g/mol. Its IUPAC name is 2-methylsulfonyl-5-phenyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-methylsulfonyl-5-phenyl-1,2,4-triazol-3-amine
PubChem CID828540
Molecular FormulaC9H10N4O2S
Molecular Weight238.27 g/mol
Exact Mass238.05
IUPAC Name2-methylsulfonyl-5-phenyl-1,2,4-triazol-3-amine
SMILESCS(=O)(=O)n1nc(-c2ccccc2)nc1N
InChIInChI=1S/C9H10N4O2S/c1-16(14,15)13-9(10)11-8(12-13)7-5-3-2-4-6-7/h2-6H,1H3,(H2,10,11,12)
InChIKeyXKSKZFNKXNGKCC-UHFFFAOYSA-N
XLogP0.34
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-5-phenyl-1,2,4-triazol-3-amine?
The IUPAC name of 2-methylsulfonyl-5-phenyl-1,2,4-triazol-3-amine (CID 828540) is 2-methylsulfonyl-5-phenyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-methylsulfonyl-5-phenyl-1,2,4-triazol-3-amine?
The canonical SMILES for 2-methylsulfonyl-5-phenyl-1,2,4-triazol-3-amine is CS(=O)(=O)n1nc(-c2ccccc2)nc1N.
What is the InChIKey of 2-methylsulfonyl-5-phenyl-1,2,4-triazol-3-amine?
The InChIKey is XKSKZFNKXNGKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S/c1-16(14,15)13-9(10)11-8(12-13)7-5-3-2-4-6-7/h2-6H,1H3,(H2,10,11,12).
What are the key properties of 2-methylsulfonyl-5-phenyl-1,2,4-triazol-3-amine?
2-methylsulfonyl-5-phenyl-1,2,4-triazol-3-amine has a molecular weight of 238.27 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-5-phenyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 828540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).