5-[3-chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]sulfanyl-2,4-dimethyl-1,2,4-triazol-3-one

C17H15ClN4O3S — CID 22723919

IUPAC5-[3-chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]sulfanyl-2,4-dimethyl-1,2,4-triazol-3-one
SMILESCn1nc(Sc2ccc(C(=O)c3cnoc3C3CC3)c(Cl)c2)n(C)c1=O
InChIInChI=1S/C17H15ClN4O3S/c1-21-16(20-22(2)17(21)24)26-10-5-6-11(13(18)7-10)14(23)12-8-19-25-15(12)9-3-4-9/h5-9H,3-4H2,1-2H3
InChIKeyWCLNZCPWOCNDGR-UHFFFAOYSA-N
MW390.85 g/mol
LogP3.02
Rot. Bonds5

About 5-[3-chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]sulfanyl-2,4-dimethyl-1,2,4-triazol-3-one

5-[3-chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]sulfanyl-2,4-dimethyl-1,2,4-triazol-3-one (PubChem CID 22723919) has the molecular formula C17H15ClN4O3S and a molecular weight of 390.85 g/mol. Its IUPAC name is 5-[3-chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]sulfanyl-2,4-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[3-chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]sulfanyl-2,4-dimethyl-1,2,4-triazol-3-one
PubChem CID22723919
Molecular FormulaC17H15ClN4O3S
Molecular Weight390.85 g/mol
Exact Mass390.06
IUPAC Name5-[3-chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]sulfanyl-2,4-dimethyl-1,2,4-triazol-3-one
SMILESCn1nc(Sc2ccc(C(=O)c3cnoc3C3CC3)c(Cl)c2)n(C)c1=O
InChIInChI=1S/C17H15ClN4O3S/c1-21-16(20-22(2)17(21)24)26-10-5-6-11(13(18)7-10)14(23)12-8-19-25-15(12)9-3-4-9/h5-9H,3-4H2,1-2H3
InChIKeyWCLNZCPWOCNDGR-UHFFFAOYSA-N
XLogP3.02
TPSA82.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[3-chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]sulfanyl-2,4-dimethyl-1,2,4-triazol-3-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 5-[3-chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]sulfanyl-2,4-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[3-chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]sulfanyl-2,4-dimethyl-1,2,4-triazol-3-one (CID 22723919) is 5-[3-chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]sulfanyl-2,4-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[3-chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]sulfanyl-2,4-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[3-chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]sulfanyl-2,4-dimethyl-1,2,4-triazol-3-one is Cn1nc(Sc2ccc(C(=O)c3cnoc3C3CC3)c(Cl)c2)n(C)c1=O.
What is the InChIKey of 5-[3-chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]sulfanyl-2,4-dimethyl-1,2,4-triazol-3-one?
The InChIKey is WCLNZCPWOCNDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3S/c1-21-16(20-22(2)17(21)24)26-10-5-6-11(13(18)7-10)14(23)12-8-19-25-15(12)9-3-4-9/h5-9H,3-4H2,1-2H3.
What are the key properties of 5-[3-chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]sulfanyl-2,4-dimethyl-1,2,4-triazol-3-one?
5-[3-chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]sulfanyl-2,4-dimethyl-1,2,4-triazol-3-one has a molecular weight of 390.85 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]sulfanyl-2,4-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 22723919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).