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

C9H10ClN5OS — CID 55229713

IUPAC3-(6-chloro-5-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCc1c(Cl)ncnc1Sc1n[nH]c(=O)n1C
InChIInChI=1S/C9H10ClN5OS/c1-3-5-6(10)11-4-12-7(5)17-9-14-13-8(16)15(9)2/h4H,3H2,1-2H3,(H,13,16)
InChIKeyKAVRMABUJAHLJP-UHFFFAOYSA-N
MW271.73 g/mol
LogP1.27
Rot. Bonds3

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

3-(6-chloro-5-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 55229713) has the molecular formula C9H10ClN5OS and a molecular weight of 271.73 g/mol. Its IUPAC name is 3-(6-chloro-5-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(6-chloro-5-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID55229713
Molecular FormulaC9H10ClN5OS
Molecular Weight271.73 g/mol
Exact Mass271.03
IUPAC Name3-(6-chloro-5-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCc1c(Cl)ncnc1Sc1n[nH]c(=O)n1C
InChIInChI=1S/C9H10ClN5OS/c1-3-5-6(10)11-4-12-7(5)17-9-14-13-8(16)15(9)2/h4H,3H2,1-2H3,(H,13,16)
InChIKeyKAVRMABUJAHLJP-UHFFFAOYSA-N
XLogP1.27
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.73
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-5-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(6-chloro-5-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 55229713) is 3-(6-chloro-5-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(6-chloro-5-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(6-chloro-5-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is CCc1c(Cl)ncnc1Sc1n[nH]c(=O)n1C.
What is the InChIKey of 3-(6-chloro-5-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is KAVRMABUJAHLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN5OS/c1-3-5-6(10)11-4-12-7(5)17-9-14-13-8(16)15(9)2/h4H,3H2,1-2H3,(H,13,16).
What are the key properties of 3-(6-chloro-5-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-(6-chloro-5-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 271.73 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-5-ethylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55229713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).