3-(2-chlorophenyl)-1-[5-pyridin-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]prop-2-yn-1-one

C24H14ClF3N4O — CID 69123245

IUPAC3-(2-chlorophenyl)-1-[5-pyridin-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]prop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1Cl)c1nnn(Cc2ccc(C(F)(F)F)cc2)c1-c1cccnc1
InChIInChI=1S/C24H14ClF3N4O/c25-20-6-2-1-4-17(20)9-12-21(33)22-23(18-5-3-13-29-14-18)32(31-30-22)15-16-7-10-19(11-8-16)24(26,27)28/h1-8,10-11,13-14H,15H2
InChIKeyYHQMMHZFGLGAQD-UHFFFAOYSA-N
MW466.85 g/mol
LogP5.30
Rot. Bonds4

About 3-(2-chlorophenyl)-1-[5-pyridin-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]prop-2-yn-1-one

3-(2-chlorophenyl)-1-[5-pyridin-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]prop-2-yn-1-one (PubChem CID 69123245) has the molecular formula C24H14ClF3N4O and a molecular weight of 466.85 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-[5-pyridin-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-[5-pyridin-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]prop-2-yn-1-one
PubChem CID69123245
Molecular FormulaC24H14ClF3N4O
Molecular Weight466.85 g/mol
Exact Mass466.08
IUPAC Name3-(2-chlorophenyl)-1-[5-pyridin-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]prop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1Cl)c1nnn(Cc2ccc(C(F)(F)F)cc2)c1-c1cccnc1
InChIInChI=1S/C24H14ClF3N4O/c25-20-6-2-1-4-17(20)9-12-21(33)22-23(18-5-3-13-29-14-18)32(31-30-22)15-16-7-10-19(11-8-16)24(26,27)28/h1-8,10-11,13-14H,15H2
InChIKeyYHQMMHZFGLGAQD-UHFFFAOYSA-N
XLogP5.30
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.85
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-[5-pyridin-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]prop-2-yn-1-one?
The IUPAC name of 3-(2-chlorophenyl)-1-[5-pyridin-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]prop-2-yn-1-one (CID 69123245) is 3-(2-chlorophenyl)-1-[5-pyridin-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]prop-2-yn-1-one.
What is the SMILES notation for 3-(2-chlorophenyl)-1-[5-pyridin-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]prop-2-yn-1-one?
The canonical SMILES for 3-(2-chlorophenyl)-1-[5-pyridin-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]prop-2-yn-1-one is O=C(C#Cc1ccccc1Cl)c1nnn(Cc2ccc(C(F)(F)F)cc2)c1-c1cccnc1.
What is the InChIKey of 3-(2-chlorophenyl)-1-[5-pyridin-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]prop-2-yn-1-one?
The InChIKey is YHQMMHZFGLGAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF3N4O/c25-20-6-2-1-4-17(20)9-12-21(33)22-23(18-5-3-13-29-14-18)32(31-30-22)15-16-7-10-19(11-8-16)24(26,27)28/h1-8,10-11,13-14H,15H2.
What are the key properties of 3-(2-chlorophenyl)-1-[5-pyridin-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]prop-2-yn-1-one?
3-(2-chlorophenyl)-1-[5-pyridin-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]prop-2-yn-1-one has a molecular weight of 466.85 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-[5-pyridin-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]prop-2-yn-1-one is sourced from PubChem (CID 69123245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).