6-(3-chlorophenyl)-2-methyl-3-methylsulfanyl-1,2,4-triazin-5-one

C11H10ClN3OS — CID 12831830

IUPAC6-(3-chlorophenyl)-2-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nc(=O)c(-c2cccc(Cl)c2)nn1C
InChIInChI=1S/C11H10ClN3OS/c1-15-11(17-2)13-10(16)9(14-15)7-4-3-5-8(12)6-7/h3-6H,1-2H3
InChIKeyHDMMXMUYMXQVBZ-UHFFFAOYSA-N
MW267.74 g/mol
LogP2.22
Rot. Bonds2

About 6-(3-chlorophenyl)-2-methyl-3-methylsulfanyl-1,2,4-triazin-5-one

6-(3-chlorophenyl)-2-methyl-3-methylsulfanyl-1,2,4-triazin-5-one (PubChem CID 12831830) has the molecular formula C11H10ClN3OS and a molecular weight of 267.74 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-2-methyl-3-methylsulfanyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(3-chlorophenyl)-2-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
PubChem CID12831830
Molecular FormulaC11H10ClN3OS
Molecular Weight267.74 g/mol
Exact Mass267.02
IUPAC Name6-(3-chlorophenyl)-2-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nc(=O)c(-c2cccc(Cl)c2)nn1C
InChIInChI=1S/C11H10ClN3OS/c1-15-11(17-2)13-10(16)9(14-15)7-4-3-5-8(12)6-7/h3-6H,1-2H3
InChIKeyHDMMXMUYMXQVBZ-UHFFFAOYSA-N
XLogP2.22
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-2-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The IUPAC name of 6-(3-chlorophenyl)-2-methyl-3-methylsulfanyl-1,2,4-triazin-5-one (CID 12831830) is 6-(3-chlorophenyl)-2-methyl-3-methylsulfanyl-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(3-chlorophenyl)-2-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The canonical SMILES for 6-(3-chlorophenyl)-2-methyl-3-methylsulfanyl-1,2,4-triazin-5-one is CSc1nc(=O)c(-c2cccc(Cl)c2)nn1C.
What is the InChIKey of 6-(3-chlorophenyl)-2-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The InChIKey is HDMMXMUYMXQVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3OS/c1-15-11(17-2)13-10(16)9(14-15)7-4-3-5-8(12)6-7/h3-6H,1-2H3.
What are the key properties of 6-(3-chlorophenyl)-2-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
6-(3-chlorophenyl)-2-methyl-3-methylsulfanyl-1,2,4-triazin-5-one has a molecular weight of 267.74 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-2-methyl-3-methylsulfanyl-1,2,4-triazin-5-one is sourced from PubChem (CID 12831830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).