3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C9H10ClN5OS — CID 63732499

IUPAC3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCc1nc(Cl)c(C)c(Sc2n[nH]c(=O)n2C)n1
InChIInChI=1S/C9H10ClN5OS/c1-4-6(10)11-5(2)12-7(4)17-9-14-13-8(16)15(9)3/h1-3H3,(H,13,16)
InChIKeyFQAJWNKRHOBTRW-UHFFFAOYSA-N
MW271.73 g/mol
LogP1.32
Rot. Bonds2

About 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 63732499) has the molecular formula C9H10ClN5OS and a molecular weight of 271.73 g/mol. Its IUPAC name is 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID63732499
Molecular FormulaC9H10ClN5OS
Molecular Weight271.73 g/mol
Exact Mass271.03
IUPAC Name3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCc1nc(Cl)c(C)c(Sc2n[nH]c(=O)n2C)n1
InChIInChI=1S/C9H10ClN5OS/c1-4-6(10)11-5(2)12-7(4)17-9-14-13-8(16)15(9)3/h1-3H3,(H,13,16)
InChIKeyFQAJWNKRHOBTRW-UHFFFAOYSA-N
XLogP1.32
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.73
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 106768716
3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 106768718
3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 106768721
3-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 55129379
3-(6-chloro-5-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 55229713
3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 55229714
3-(6-chloro-5-methylpyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 55229903
3-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62883075
3-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 62884296
3-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62884644
3-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898644
3-(6-chloro-5-propan-2-ylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 63732289

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 63732499) is 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is Cc1nc(Cl)c(C)c(Sc2n[nH]c(=O)n2C)n1.
What is the InChIKey of 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is FQAJWNKRHOBTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN5OS/c1-4-6(10)11-5(2)12-7(4)17-9-14-13-8(16)15(9)3/h1-3H3,(H,13,16).
What are the key properties of 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 271.73 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 63732499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).