3-(2-amino-4-methylsulfonylphenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C10H12N4O3S2 — CID 55129605

IUPAC3-(2-amino-4-methylsulfonylphenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2ccc(S(C)(=O)=O)cc2N)n[nH]c1=O
InChIInChI=1S/C10H12N4O3S2/c1-14-9(15)12-13-10(14)18-8-4-3-6(5-7(8)11)19(2,16)17/h3-5H,11H2,1-2H3,(H,12,15)
InChIKeyVCFHCANODDCVON-UHFFFAOYSA-N
MW300.37 g/mol
LogP0.25
Rot. Bonds3

About 3-(2-amino-4-methylsulfonylphenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-(2-amino-4-methylsulfonylphenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 55129605) has the molecular formula C10H12N4O3S2 and a molecular weight of 300.37 g/mol. Its IUPAC name is 3-(2-amino-4-methylsulfonylphenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-4-methylsulfonylphenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID55129605
Molecular FormulaC10H12N4O3S2
Molecular Weight300.37 g/mol
Exact Mass300.04
IUPAC Name3-(2-amino-4-methylsulfonylphenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2ccc(S(C)(=O)=O)cc2N)n[nH]c1=O
InChIInChI=1S/C10H12N4O3S2/c1-14-9(15)12-13-10(14)18-8-4-3-6(5-7(8)11)19(2,16)17/h3-5H,11H2,1-2H3,(H,12,15)
InChIKeyVCFHCANODDCVON-UHFFFAOYSA-N
XLogP0.25
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-methylsulfonylphenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-4-methylsulfonylphenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 55129605) is 3-(2-amino-4-methylsulfonylphenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-4-methylsulfonylphenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-4-methylsulfonylphenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(Sc2ccc(S(C)(=O)=O)cc2N)n[nH]c1=O.
What is the InChIKey of 3-(2-amino-4-methylsulfonylphenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is VCFHCANODDCVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3S2/c1-14-9(15)12-13-10(14)18-8-4-3-6(5-7(8)11)19(2,16)17/h3-5H,11H2,1-2H3,(H,12,15).
What are the key properties of 3-(2-amino-4-methylsulfonylphenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-(2-amino-4-methylsulfonylphenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 300.37 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-methylsulfonylphenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55129605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).