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

C10H12N4O2S — CID 828555

IUPAC5-(4-methylphenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine
SMILESCc1ccc(-c2nc(N)n(S(C)(=O)=O)n2)cc1
InChIInChI=1S/C10H12N4O2S/c1-7-3-5-8(6-4-7)9-12-10(11)14(13-9)17(2,15)16/h3-6H,1-2H3,(H2,11,12,13)
InChIKeyZORRIYZQHRBZQT-UHFFFAOYSA-N
MW252.30 g/mol
LogP0.64
Rot. Bonds2

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

5-(4-methylphenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine (PubChem CID 828555) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 5-(4-methylphenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(4-methylphenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine
PubChem CID828555
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name5-(4-methylphenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine
SMILESCc1ccc(-c2nc(N)n(S(C)(=O)=O)n2)cc1
InChIInChI=1S/C10H12N4O2S/c1-7-3-5-8(6-4-7)9-12-10(11)14(13-9)17(2,15)16/h3-6H,1-2H3,(H2,11,12,13)
InChIKeyZORRIYZQHRBZQT-UHFFFAOYSA-N
XLogP0.64
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-(4-methylphenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine (CID 828555) is 5-(4-methylphenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(4-methylphenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(4-methylphenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine is Cc1ccc(-c2nc(N)n(S(C)(=O)=O)n2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine?
The InChIKey is ZORRIYZQHRBZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-7-3-5-8(6-4-7)9-12-10(11)14(13-9)17(2,15)16/h3-6H,1-2H3,(H2,11,12,13).
What are the key properties of 5-(4-methylphenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine?
5-(4-methylphenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine has a molecular weight of 252.30 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 828555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).