(5-cyclopropyl-3-methylsulfanyl-1,2-oxazol-4-yl)-[2-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)phenyl]methanone

C17H13F3N4O2S — CID 54094139

IUPAC(5-cyclopropyl-3-methylsulfanyl-1,2-oxazol-4-yl)-[2-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)phenyl]methanone
SMILESCSc1noc(C2CC2)c1C(=O)c1ccc(C(F)(F)F)cc1-n1cncn1
InChIInChI=1S/C17H13F3N4O2S/c1-27-16-13(15(26-23-16)9-2-3-9)14(25)11-5-4-10(17(18,19)20)6-12(11)24-8-21-7-22-24/h4-9H,2-3H2,1H3
InChIKeyMVXDKKHSXFJMML-UHFFFAOYSA-N
MW394.38 g/mol
LogP4.10
Rot. Bonds5

About (5-cyclopropyl-3-methylsulfanyl-1,2-oxazol-4-yl)-[2-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)phenyl]methanone

(5-cyclopropyl-3-methylsulfanyl-1,2-oxazol-4-yl)-[2-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)phenyl]methanone (PubChem CID 54094139) has the molecular formula C17H13F3N4O2S and a molecular weight of 394.38 g/mol. Its IUPAC name is (5-cyclopropyl-3-methylsulfanyl-1,2-oxazol-4-yl)-[2-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(5-cyclopropyl-3-methylsulfanyl-1,2-oxazol-4-yl)-[2-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)phenyl]methanone
PubChem CID54094139
Molecular FormulaC17H13F3N4O2S
Molecular Weight394.38 g/mol
Exact Mass394.07
IUPAC Name(5-cyclopropyl-3-methylsulfanyl-1,2-oxazol-4-yl)-[2-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)phenyl]methanone
SMILESCSc1noc(C2CC2)c1C(=O)c1ccc(C(F)(F)F)cc1-n1cncn1
InChIInChI=1S/C17H13F3N4O2S/c1-27-16-13(15(26-23-16)9-2-3-9)14(25)11-5-4-10(17(18,19)20)6-12(11)24-8-21-7-22-24/h4-9H,2-3H2,1H3
InChIKeyMVXDKKHSXFJMML-UHFFFAOYSA-N
XLogP4.10
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-3-methylsulfanyl-1,2-oxazol-4-yl)-[2-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (5-cyclopropyl-3-methylsulfanyl-1,2-oxazol-4-yl)-[2-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)phenyl]methanone (CID 54094139) is (5-cyclopropyl-3-methylsulfanyl-1,2-oxazol-4-yl)-[2-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (5-cyclopropyl-3-methylsulfanyl-1,2-oxazol-4-yl)-[2-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (5-cyclopropyl-3-methylsulfanyl-1,2-oxazol-4-yl)-[2-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)phenyl]methanone is CSc1noc(C2CC2)c1C(=O)c1ccc(C(F)(F)F)cc1-n1cncn1.
What is the InChIKey of (5-cyclopropyl-3-methylsulfanyl-1,2-oxazol-4-yl)-[2-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)phenyl]methanone?
The InChIKey is MVXDKKHSXFJMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2S/c1-27-16-13(15(26-23-16)9-2-3-9)14(25)11-5-4-10(17(18,19)20)6-12(11)24-8-21-7-22-24/h4-9H,2-3H2,1H3.
What are the key properties of (5-cyclopropyl-3-methylsulfanyl-1,2-oxazol-4-yl)-[2-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)phenyl]methanone?
(5-cyclopropyl-3-methylsulfanyl-1,2-oxazol-4-yl)-[2-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)phenyl]methanone has a molecular weight of 394.38 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-3-methylsulfanyl-1,2-oxazol-4-yl)-[2-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 54094139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).