3-(2-chlorophenyl)-5-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1,2-oxazole-4-carboxamide

C17H15ClF3N5O3 — CID 90541516

IUPAC3-(2-chlorophenyl)-5-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)NCCn1nc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C17H15ClF3N5O3/c1-9-12(13(24-29-9)10-5-3-4-6-11(10)18)14(27)22-7-8-26-16(28)25(2)15(23-26)17(19,20)21/h3-6H,7-8H2,1-2H3,(H,22,27)
InChIKeyWGTQNQXWWQNJEJ-UHFFFAOYSA-N
MW429.79 g/mol
LogP2.65
Rot. Bonds5

About 3-(2-chlorophenyl)-5-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-5-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1,2-oxazole-4-carboxamide (PubChem CID 90541516) has the molecular formula C17H15ClF3N5O3 and a molecular weight of 429.79 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1,2-oxazole-4-carboxamide
PubChem CID90541516
Molecular FormulaC17H15ClF3N5O3
Molecular Weight429.79 g/mol
Exact Mass429.08
IUPAC Name3-(2-chlorophenyl)-5-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)NCCn1nc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C17H15ClF3N5O3/c1-9-12(13(24-29-9)10-5-3-4-6-11(10)18)14(27)22-7-8-26-16(28)25(2)15(23-26)17(19,20)21/h3-6H,7-8H2,1-2H3,(H,22,27)
InChIKeyWGTQNQXWWQNJEJ-UHFFFAOYSA-N
XLogP2.65
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.79
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1,2-oxazole-4-carboxamide (CID 90541516) is 3-(2-chlorophenyl)-5-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-5-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-5-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)NCCn1nc(C(F)(F)F)n(C)c1=O.
What is the InChIKey of 3-(2-chlorophenyl)-5-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1,2-oxazole-4-carboxamide?
The InChIKey is WGTQNQXWWQNJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N5O3/c1-9-12(13(24-29-9)10-5-3-4-6-11(10)18)14(27)22-7-8-26-16(28)25(2)15(23-26)17(19,20)21/h3-6H,7-8H2,1-2H3,(H,22,27).
What are the key properties of 3-(2-chlorophenyl)-5-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1,2-oxazole-4-carboxamide?
3-(2-chlorophenyl)-5-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1,2-oxazole-4-carboxamide has a molecular weight of 429.79 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 90541516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).