5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one

C23H16Cl3F3N4O — CID 129090154

IUPAC5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
SMILESO=c1n(Cc2cncc(-c3cccc(Cl)c3Cl)c2)nc(-c2ccc(Cl)cc2)n1CCC(F)(F)F
InChIInChI=1S/C23H16Cl3F3N4O/c24-17-6-4-15(5-7-17)21-31-33(22(34)32(21)9-8-23(27,28)29)13-14-10-16(12-30-11-14)18-2-1-3-19(25)20(18)26/h1-7,10-12H,8-9,13H2
InChIKeySQHKKJVDQCIDPD-UHFFFAOYSA-N
MW527.76 g/mol
LogP6.73
Rot. Bonds6

About 5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one

5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one (PubChem CID 129090154) has the molecular formula C23H16Cl3F3N4O and a molecular weight of 527.76 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
PubChem CID129090154
Molecular FormulaC23H16Cl3F3N4O
Molecular Weight527.76 g/mol
Exact Mass526.03
IUPAC Name5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
SMILESO=c1n(Cc2cncc(-c3cccc(Cl)c3Cl)c2)nc(-c2ccc(Cl)cc2)n1CCC(F)(F)F
InChIInChI=1S/C23H16Cl3F3N4O/c24-17-6-4-15(5-7-17)21-31-33(22(34)32(21)9-8-23(27,28)29)13-14-10-16(12-30-11-14)18-2-1-3-19(25)20(18)26/h1-7,10-12H,8-9,13H2
InChIKeySQHKKJVDQCIDPD-UHFFFAOYSA-N
XLogP6.73
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.76
LogP ≤ 56.73
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-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one (CID 129090154) is 5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one is O=c1n(Cc2cncc(-c3cccc(Cl)c3Cl)c2)nc(-c2ccc(Cl)cc2)n1CCC(F)(F)F.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
The InChIKey is SQHKKJVDQCIDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl3F3N4O/c24-17-6-4-15(5-7-17)21-31-33(22(34)32(21)9-8-23(27,28)29)13-14-10-16(12-30-11-14)18-2-1-3-19(25)20(18)26/h1-7,10-12H,8-9,13H2.
What are the key properties of 5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one has a molecular weight of 527.76 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 129090154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).