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

C8H8ClN5OS — CID 62898644

IUPAC3-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCc1nc(Cl)cc(Sc2n[nH]c(=O)n2C)n1
InChIInChI=1S/C8H8ClN5OS/c1-4-10-5(9)3-6(11-4)16-8-13-12-7(15)14(8)2/h3H,1-2H3,(H,12,15)
InChIKeyPDDLOVCOKCINQK-UHFFFAOYSA-N
MW257.71 g/mol
LogP1.01
Rot. Bonds2

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

3-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 62898644) has the molecular formula C8H8ClN5OS and a molecular weight of 257.71 g/mol. Its IUPAC name is 3-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID62898644
Molecular FormulaC8H8ClN5OS
Molecular Weight257.71 g/mol
Exact Mass257.01
IUPAC Name3-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCc1nc(Cl)cc(Sc2n[nH]c(=O)n2C)n1
InChIInChI=1S/C8H8ClN5OS/c1-4-10-5(9)3-6(11-4)16-8-13-12-7(15)14(8)2/h3H,1-2H3,(H,12,15)
InChIKeyPDDLOVCOKCINQK-UHFFFAOYSA-N
XLogP1.01
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.71
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 62898644) is 3-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is Cc1nc(Cl)cc(Sc2n[nH]c(=O)n2C)n1.
What is the InChIKey of 3-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is PDDLOVCOKCINQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN5OS/c1-4-10-5(9)3-6(11-4)16-8-13-12-7(15)14(8)2/h3H,1-2H3,(H,12,15).
What are the key properties of 3-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 257.71 g/mol, XLogP of 1.01, 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-methylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62898644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).