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

C22H18Cl2F3N3O2 — CID 160696708

IUPAC5-(4-chlorophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]-2-oxobutyl]-4-cyclopropyl-1,2,4-triazol-3-one
SMILESO=C(CCc1cc(C(F)(F)F)ccc1Cl)Cn1nc(-c2ccc(Cl)cc2)n(C2CC2)c1=O
InChIInChI=1S/C22H18Cl2F3N3O2/c23-16-5-1-13(2-6-16)20-28-29(21(32)30(20)17-7-8-17)12-18(31)9-3-14-11-15(22(25,26)27)4-10-19(14)24/h1-2,4-6,10-11,17H,3,7-9,12H2
InChIKeyRQBZRZQVFDNNSV-UHFFFAOYSA-N
MW484.31 g/mol
LogP5.57
Rot. Bonds7

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

5-(4-chlorophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]-2-oxobutyl]-4-cyclopropyl-1,2,4-triazol-3-one (PubChem CID 160696708) has the molecular formula C22H18Cl2F3N3O2 and a molecular weight of 484.31 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]-2-oxobutyl]-4-cyclopropyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]-2-oxobutyl]-4-cyclopropyl-1,2,4-triazol-3-one
PubChem CID160696708
Molecular FormulaC22H18Cl2F3N3O2
Molecular Weight484.31 g/mol
Exact Mass483.07
IUPAC Name5-(4-chlorophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]-2-oxobutyl]-4-cyclopropyl-1,2,4-triazol-3-one
SMILESO=C(CCc1cc(C(F)(F)F)ccc1Cl)Cn1nc(-c2ccc(Cl)cc2)n(C2CC2)c1=O
InChIInChI=1S/C22H18Cl2F3N3O2/c23-16-5-1-13(2-6-16)20-28-29(21(32)30(20)17-7-8-17)12-18(31)9-3-14-11-15(22(25,26)27)4-10-19(14)24/h1-2,4-6,10-11,17H,3,7-9,12H2
InChIKeyRQBZRZQVFDNNSV-UHFFFAOYSA-N
XLogP5.57
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.31
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]-2-oxobutyl]-4-cyclopropyl-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]-2-oxobutyl]-4-cyclopropyl-1,2,4-triazol-3-one (CID 160696708) is 5-(4-chlorophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]-2-oxobutyl]-4-cyclopropyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]-2-oxobutyl]-4-cyclopropyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]-2-oxobutyl]-4-cyclopropyl-1,2,4-triazol-3-one is O=C(CCc1cc(C(F)(F)F)ccc1Cl)Cn1nc(-c2ccc(Cl)cc2)n(C2CC2)c1=O.
What is the InChIKey of 5-(4-chlorophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]-2-oxobutyl]-4-cyclopropyl-1,2,4-triazol-3-one?
The InChIKey is RQBZRZQVFDNNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3N3O2/c23-16-5-1-13(2-6-16)20-28-29(21(32)30(20)17-7-8-17)12-18(31)9-3-14-11-15(22(25,26)27)4-10-19(14)24/h1-2,4-6,10-11,17H,3,7-9,12H2.
What are the key properties of 5-(4-chlorophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]-2-oxobutyl]-4-cyclopropyl-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]-2-oxobutyl]-4-cyclopropyl-1,2,4-triazol-3-one has a molecular weight of 484.31 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]-2-oxobutyl]-4-cyclopropyl-1,2,4-triazol-3-one is sourced from PubChem (CID 160696708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).