N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide

C23H14F3N5O — CID 43072915

IUPACN-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1cccc(C#Cc2ccccn2)c1)c1cn(-c2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C23H14F3N5O/c24-23(25,26)19-9-1-2-10-21(19)31-15-20(29-30-31)22(32)28-18-8-5-6-16(14-18)11-12-17-7-3-4-13-27-17/h1-10,13-15H,(H,28,32)
InChIKeyKAMNTQARHNTOSC-UHFFFAOYSA-N
MW433.39 g/mol
LogP4.33
Rot. Bonds3

About N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide

N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide (PubChem CID 43072915) has the molecular formula C23H14F3N5O and a molecular weight of 433.39 g/mol. Its IUPAC name is N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
PubChem CID43072915
Molecular FormulaC23H14F3N5O
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC NameN-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1cccc(C#Cc2ccccn2)c1)c1cn(-c2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C23H14F3N5O/c24-23(25,26)19-9-1-2-10-21(19)31-15-20(29-30-31)22(32)28-18-8-5-6-16(14-18)11-12-17-7-3-4-13-27-17/h1-10,13-15H,(H,28,32)
InChIKeyKAMNTQARHNTOSC-UHFFFAOYSA-N
XLogP4.33
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30876088
6-methyl-4-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 46554274
N-(3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30876313
N-[3-(cyclopropanecarbonylamino)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886982
N-[3-(pyrrolidine-1-carbonyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886994
N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886976
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 112824172
4-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 18225707
N-(3-chloro-2-fluorophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886939
N-[3-(oxolan-2-ylmethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 46547192
N-(5-bromo-2-pyridinyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 112830535
3-bromo-5-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 55718669

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The IUPAC name of N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide (CID 43072915) is N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The canonical SMILES for N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide is O=C(Nc1cccc(C#Cc2ccccn2)c1)c1cn(-c2ccccc2C(F)(F)F)nn1.
What is the InChIKey of N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The InChIKey is KAMNTQARHNTOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N5O/c24-23(25,26)19-9-1-2-10-21(19)31-15-20(29-30-31)22(32)28-18-8-5-6-16(14-18)11-12-17-7-3-4-13-27-17/h1-10,13-15H,(H,28,32).
What are the key properties of N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide has a molecular weight of 433.39 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 43072915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).