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

C19H19ClN4O3S2 — CID 20748323

IUPAC2-[[2-chloro-3-(5-cyclopropyl-3-methylsulfanyl-1,2-oxazole-4-carbonyl)phenyl]methyl]-4-methyl-5-methylsulfanyl-1,2,4-triazol-3-one
SMILESCSc1noc(C2CC2)c1C(=O)c1cccc(Cn2nc(SC)n(C)c2=O)c1Cl
InChIInChI=1S/C19H19ClN4O3S2/c1-23-18(29-3)21-24(19(23)26)9-11-5-4-6-12(14(11)20)15(25)13-16(10-7-8-10)27-22-17(13)28-2/h4-6,10H,7-9H2,1-3H3
InChIKeyPAYLSFYMKHYKQP-UHFFFAOYSA-N
MW450.97 g/mol
LogP3.82
Rot. Bonds7

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

2-[[2-chloro-3-(5-cyclopropyl-3-methylsulfanyl-1,2-oxazole-4-carbonyl)phenyl]methyl]-4-methyl-5-methylsulfanyl-1,2,4-triazol-3-one (PubChem CID 20748323) has the molecular formula C19H19ClN4O3S2 and a molecular weight of 450.97 g/mol. Its IUPAC name is 2-[[2-chloro-3-(5-cyclopropyl-3-methylsulfanyl-1,2-oxazole-4-carbonyl)phenyl]methyl]-4-methyl-5-methylsulfanyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[[2-chloro-3-(5-cyclopropyl-3-methylsulfanyl-1,2-oxazole-4-carbonyl)phenyl]methyl]-4-methyl-5-methylsulfanyl-1,2,4-triazol-3-one
PubChem CID20748323
Molecular FormulaC19H19ClN4O3S2
Molecular Weight450.97 g/mol
Exact Mass450.06
IUPAC Name2-[[2-chloro-3-(5-cyclopropyl-3-methylsulfanyl-1,2-oxazole-4-carbonyl)phenyl]methyl]-4-methyl-5-methylsulfanyl-1,2,4-triazol-3-one
SMILESCSc1noc(C2CC2)c1C(=O)c1cccc(Cn2nc(SC)n(C)c2=O)c1Cl
InChIInChI=1S/C19H19ClN4O3S2/c1-23-18(29-3)21-24(19(23)26)9-11-5-4-6-12(14(11)20)15(25)13-16(10-7-8-10)27-22-17(13)28-2/h4-6,10H,7-9H2,1-3H3
InChIKeyPAYLSFYMKHYKQP-UHFFFAOYSA-N
XLogP3.82
TPSA82.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[2-chloro-3-(5-cyclopropyl-3-methylsulfanyl-1,2-oxazole-4-carbonyl)phenyl]methyl]-4-methyl-5-methylsulfanyl-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 2-[[2-chloro-3-(5-cyclopropyl-3-methylsulfanyl-1,2-oxazole-4-carbonyl)phenyl]methyl]-4-methyl-5-methylsulfanyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[[2-chloro-3-(5-cyclopropyl-3-methylsulfanyl-1,2-oxazole-4-carbonyl)phenyl]methyl]-4-methyl-5-methylsulfanyl-1,2,4-triazol-3-one (CID 20748323) is 2-[[2-chloro-3-(5-cyclopropyl-3-methylsulfanyl-1,2-oxazole-4-carbonyl)phenyl]methyl]-4-methyl-5-methylsulfanyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[[2-chloro-3-(5-cyclopropyl-3-methylsulfanyl-1,2-oxazole-4-carbonyl)phenyl]methyl]-4-methyl-5-methylsulfanyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[[2-chloro-3-(5-cyclopropyl-3-methylsulfanyl-1,2-oxazole-4-carbonyl)phenyl]methyl]-4-methyl-5-methylsulfanyl-1,2,4-triazol-3-one is CSc1noc(C2CC2)c1C(=O)c1cccc(Cn2nc(SC)n(C)c2=O)c1Cl.
What is the InChIKey of 2-[[2-chloro-3-(5-cyclopropyl-3-methylsulfanyl-1,2-oxazole-4-carbonyl)phenyl]methyl]-4-methyl-5-methylsulfanyl-1,2,4-triazol-3-one?
The InChIKey is PAYLSFYMKHYKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S2/c1-23-18(29-3)21-24(19(23)26)9-11-5-4-6-12(14(11)20)15(25)13-16(10-7-8-10)27-22-17(13)28-2/h4-6,10H,7-9H2,1-3H3.
What are the key properties of 2-[[2-chloro-3-(5-cyclopropyl-3-methylsulfanyl-1,2-oxazole-4-carbonyl)phenyl]methyl]-4-methyl-5-methylsulfanyl-1,2,4-triazol-3-one?
2-[[2-chloro-3-(5-cyclopropyl-3-methylsulfanyl-1,2-oxazole-4-carbonyl)phenyl]methyl]-4-methyl-5-methylsulfanyl-1,2,4-triazol-3-one has a molecular weight of 450.97 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-3-(5-cyclopropyl-3-methylsulfanyl-1,2-oxazole-4-carbonyl)phenyl]methyl]-4-methyl-5-methylsulfanyl-1,2,4-triazol-3-one is sourced from PubChem (CID 20748323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).