4-cyclopropyl-2-[4-(3-methylphenyl)-2-oxobutyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one

C23H22F3N3O2 — CID 146785347

IUPAC4-cyclopropyl-2-[4-(3-methylphenyl)-2-oxobutyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
SMILESCc1cccc(CCC(=O)Cn2nc(-c3ccc(C(F)(F)F)cc3)n(C3CC3)c2=O)c1
InChIInChI=1S/C23H22F3N3O2/c1-15-3-2-4-16(13-15)5-12-20(30)14-28-22(31)29(19-10-11-19)21(27-28)17-6-8-18(9-7-17)23(24,25)26/h2-4,6-9,13,19H,5,10-12,14H2,1H3
InChIKeyRUTBHXCLGIBICN-UHFFFAOYSA-N
MW429.44 g/mol
LogP4.58
Rot. Bonds7

About 4-cyclopropyl-2-[4-(3-methylphenyl)-2-oxobutyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one

4-cyclopropyl-2-[4-(3-methylphenyl)-2-oxobutyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one (PubChem CID 146785347) has the molecular formula C23H22F3N3O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is 4-cyclopropyl-2-[4-(3-methylphenyl)-2-oxobutyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-2-[4-(3-methylphenyl)-2-oxobutyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
PubChem CID146785347
Molecular FormulaC23H22F3N3O2
Molecular Weight429.44 g/mol
Exact Mass429.17
IUPAC Name4-cyclopropyl-2-[4-(3-methylphenyl)-2-oxobutyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
SMILESCc1cccc(CCC(=O)Cn2nc(-c3ccc(C(F)(F)F)cc3)n(C3CC3)c2=O)c1
InChIInChI=1S/C23H22F3N3O2/c1-15-3-2-4-16(13-15)5-12-20(30)14-28-22(31)29(19-10-11-19)21(27-28)17-6-8-18(9-7-17)23(24,25)26/h2-4,6-9,13,19H,5,10-12,14H2,1H3
InChIKeyRUTBHXCLGIBICN-UHFFFAOYSA-N
XLogP4.58
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[4-(3-methylphenyl)-2-oxobutyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-2-[4-(3-methylphenyl)-2-oxobutyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one (CID 146785347) is 4-cyclopropyl-2-[4-(3-methylphenyl)-2-oxobutyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-2-[4-(3-methylphenyl)-2-oxobutyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-2-[4-(3-methylphenyl)-2-oxobutyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one is Cc1cccc(CCC(=O)Cn2nc(-c3ccc(C(F)(F)F)cc3)n(C3CC3)c2=O)c1.
What is the InChIKey of 4-cyclopropyl-2-[4-(3-methylphenyl)-2-oxobutyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The InChIKey is RUTBHXCLGIBICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2/c1-15-3-2-4-16(13-15)5-12-20(30)14-28-22(31)29(19-10-11-19)21(27-28)17-6-8-18(9-7-17)23(24,25)26/h2-4,6-9,13,19H,5,10-12,14H2,1H3.
What are the key properties of 4-cyclopropyl-2-[4-(3-methylphenyl)-2-oxobutyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
4-cyclopropyl-2-[4-(3-methylphenyl)-2-oxobutyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one has a molecular weight of 429.44 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[4-(3-methylphenyl)-2-oxobutyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 146785347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).