5-(4-chlorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one

C21H14ClF6N5O2 — CID 129090147

IUPAC5-(4-chlorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
SMILESO=c1n(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)nc(-c2ccc(Cl)cc2)n1CCC(F)(F)F
InChIInChI=1S/C21H14ClF6N5O2/c22-15-6-4-12(5-7-15)18-30-33(19(34)32(18)9-8-20(23,24)25)11-16-29-17(31-35-16)13-2-1-3-14(10-13)21(26,27)28/h1-7,10H,8-9,11H2
InChIKeyMFHUOVJFPQBSSL-UHFFFAOYSA-N
MW517.82 g/mol
LogP5.43
Rot. Bonds6

About 5-(4-chlorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one

5-(4-chlorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one (PubChem CID 129090147) has the molecular formula C21H14ClF6N5O2 and a molecular weight of 517.82 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
PubChem CID129090147
Molecular FormulaC21H14ClF6N5O2
Molecular Weight517.82 g/mol
Exact Mass517.07
IUPAC Name5-(4-chlorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
SMILESO=c1n(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)nc(-c2ccc(Cl)cc2)n1CCC(F)(F)F
InChIInChI=1S/C21H14ClF6N5O2/c22-15-6-4-12(5-7-15)18-30-33(19(34)32(18)9-8-20(23,24)25)11-16-29-17(31-35-16)13-2-1-3-14(10-13)21(26,27)28/h1-7,10H,8-9,11H2
InChIKeyMFHUOVJFPQBSSL-UHFFFAOYSA-N
XLogP5.43
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.82
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(4-chlorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one (CID 129090147) is 5-(4-chlorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one is O=c1n(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)nc(-c2ccc(Cl)cc2)n1CCC(F)(F)F.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
The InChIKey is MFHUOVJFPQBSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF6N5O2/c22-15-6-4-12(5-7-15)18-30-33(19(34)32(18)9-8-20(23,24)25)11-16-29-17(31-35-16)13-2-1-3-14(10-13)21(26,27)28/h1-7,10H,8-9,11H2.
What are the key properties of 5-(4-chlorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one has a molecular weight of 517.82 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 129090147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).