3-(2-amino-6-chlorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C9H9ClN4OS — CID 62896204

IUPAC3-(2-amino-6-chlorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2c(N)cccc2Cl)n[nH]c1=O
InChIInChI=1S/C9H9ClN4OS/c1-14-8(15)12-13-9(14)16-7-5(10)3-2-4-6(7)11/h2-4H,11H2,1H3,(H,12,15)
InChIKeyRDINSUXPLGXPSQ-UHFFFAOYSA-N
MW256.72 g/mol
LogP1.50
Rot. Bonds2

About 3-(2-amino-6-chlorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-(2-amino-6-chlorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 62896204) has the molecular formula C9H9ClN4OS and a molecular weight of 256.72 g/mol. Its IUPAC name is 3-(2-amino-6-chlorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-6-chlorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID62896204
Molecular FormulaC9H9ClN4OS
Molecular Weight256.72 g/mol
Exact Mass256.02
IUPAC Name3-(2-amino-6-chlorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2c(N)cccc2Cl)n[nH]c1=O
InChIInChI=1S/C9H9ClN4OS/c1-14-8(15)12-13-9(14)16-7-5(10)3-2-4-6(7)11/h2-4H,11H2,1H3,(H,12,15)
InChIKeyRDINSUXPLGXPSQ-UHFFFAOYSA-N
XLogP1.50
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.72
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-6-chlorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-6-chlorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 62896204) is 3-(2-amino-6-chlorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-6-chlorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-6-chlorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(Sc2c(N)cccc2Cl)n[nH]c1=O.
What is the InChIKey of 3-(2-amino-6-chlorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is RDINSUXPLGXPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4OS/c1-14-8(15)12-13-9(14)16-7-5(10)3-2-4-6(7)11/h2-4H,11H2,1H3,(H,12,15).
What are the key properties of 3-(2-amino-6-chlorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-(2-amino-6-chlorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 256.72 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-chlorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62896204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).