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

C13H16ClN5OS — CID 80970517

IUPAC3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCc1c(Cl)nc(C(C)C)nc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C13H16ClN5OS/c1-6(2)10-15-9(14)7(3)11(16-10)21-13-18-17-12(20)19(13)8-4-5-8/h6,8H,4-5H2,1-3H3,(H,17,20)
InChIKeyGIVIUIGZRVBIOF-UHFFFAOYSA-N
MW325.83 g/mol
LogP2.93
Rot. Bonds4

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

3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 80970517) has the molecular formula C13H16ClN5OS and a molecular weight of 325.83 g/mol. Its IUPAC name is 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID80970517
Molecular FormulaC13H16ClN5OS
Molecular Weight325.83 g/mol
Exact Mass325.08
IUPAC Name3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCc1c(Cl)nc(C(C)C)nc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C13H16ClN5OS/c1-6(2)10-15-9(14)7(3)11(16-10)21-13-18-17-12(20)19(13)8-4-5-8/h6,8H,4-5H2,1-3H3,(H,17,20)
InChIKeyGIVIUIGZRVBIOF-UHFFFAOYSA-N
XLogP2.93
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.83
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-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

Related Compounds

3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 79076316
4-cyclopropyl-3-(2,5-dichloropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
CID 79632743
3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 80545725
4-cyclopropyl-3-(6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
CID 80929023
3-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 78938999
3-(5-chloro-2-hydrazinylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 80929223
3-(2-amino-3-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 104835606
3-(4-amino-2-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882119
3-[4-(2-aminopropyl)-2-chlorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 81159542
3-chloro-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypyridine-4-carboximidamide
CID 136739865
4-ethyl-3-(6-hydrazinyl-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
CID 81001123
3-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 63807227

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 80970517) is 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is Cc1c(Cl)nc(C(C)C)nc1Sc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is GIVIUIGZRVBIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5OS/c1-6(2)10-15-9(14)7(3)11(16-10)21-13-18-17-12(20)19(13)8-4-5-8/h6,8H,4-5H2,1-3H3,(H,17,20).
What are the key properties of 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 325.83 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80970517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).