N-[2-(4-chlorophenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C22H16ClF3N4O2 — CID 134798597

IUPACN-[2-(4-chlorophenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1ccc2nnc(-c3ccc(OC(F)(F)F)cc3)n2c1
InChIInChI=1S/C22H16ClF3N4O2/c23-17-6-1-14(2-7-17)11-12-27-21(31)16-5-10-19-28-29-20(30(19)13-16)15-3-8-18(9-4-15)32-22(24,25)26/h1-10,13H,11-12H2,(H,27,31)
InChIKeyAVIKMESNALGKDO-UHFFFAOYSA-N
MW460.84 g/mol
LogP4.92
Rot. Bonds6

About N-[2-(4-chlorophenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

N-[2-(4-chlorophenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 134798597) has the molecular formula C22H16ClF3N4O2 and a molecular weight of 460.84 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
PubChem CID134798597
Molecular FormulaC22H16ClF3N4O2
Molecular Weight460.84 g/mol
Exact Mass460.09
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1ccc2nnc(-c3ccc(OC(F)(F)F)cc3)n2c1
InChIInChI=1S/C22H16ClF3N4O2/c23-17-6-1-14(2-7-17)11-12-27-21(31)16-5-10-19-28-29-20(30(19)13-16)15-3-8-18(9-4-15)32-22(24,25)26/h1-10,13H,11-12H2,(H,27,31)
InChIKeyAVIKMESNALGKDO-UHFFFAOYSA-N
XLogP4.92
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.84
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 134798597) is N-[2-(4-chlorophenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is O=C(NCCc1ccc(Cl)cc1)c1ccc2nnc(-c3ccc(OC(F)(F)F)cc3)n2c1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The InChIKey is AVIKMESNALGKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O2/c23-17-6-1-14(2-7-17)11-12-27-21(31)16-5-10-19-28-29-20(30(19)13-16)15-3-8-18(9-4-15)32-22(24,25)26/h1-10,13H,11-12H2,(H,27,31).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 460.84 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 134798597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).