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

C13H18ClN5OS — CID 80969994

IUPAC3-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2nc(C(C)(C)C)nc(Cl)c2C)n[nH]c1=O
InChIInChI=1S/C13H18ClN5OS/c1-6-19-11(20)17-18-12(19)21-9-7(2)8(14)15-10(16-9)13(3,4)5/h6H2,1-5H3,(H,17,20)
InChIKeyIRSHVSXRYUIVTN-UHFFFAOYSA-N
MW327.84 g/mol
LogP2.79
Rot. Bonds3

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

3-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 80969994) has the molecular formula C13H18ClN5OS and a molecular weight of 327.84 g/mol. Its IUPAC name is 3-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID80969994
Molecular FormulaC13H18ClN5OS
Molecular Weight327.84 g/mol
Exact Mass327.09
IUPAC Name3-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2nc(C(C)(C)C)nc(Cl)c2C)n[nH]c1=O
InChIInChI=1S/C13H18ClN5OS/c1-6-19-11(20)17-18-12(19)21-9-7(2)8(14)15-10(16-9)13(3,4)5/h6H2,1-5H3,(H,17,20)
InChIKeyIRSHVSXRYUIVTN-UHFFFAOYSA-N
XLogP2.79
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 80969994) is 3-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2nc(C(C)(C)C)nc(Cl)c2C)n[nH]c1=O.
What is the InChIKey of 3-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is IRSHVSXRYUIVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5OS/c1-6-19-11(20)17-18-12(19)21-9-7(2)8(14)15-10(16-9)13(3,4)5/h6H2,1-5H3,(H,17,20).
What are the key properties of 3-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 327.84 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80969994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).