4-[1-methyl-5-(4-pyridin-4-ylanilino)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

C23H19F3N6O — CID 177157166

IUPAC4-[1-methyl-5-(4-pyridin-4-ylanilino)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCn1nc(-c2ccc(C(=O)NCC(F)(F)F)cc2)nc1Nc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C23H19F3N6O/c1-32-22(29-19-8-6-15(7-9-19)16-10-12-27-13-11-16)30-20(31-32)17-2-4-18(5-3-17)21(33)28-14-23(24,25)26/h2-13H,14H2,1H3,(H,28,33)(H,29,30,31)
InChIKeyUMVFHCWAUOVZOS-UHFFFAOYSA-N
MW452.44 g/mol
LogP4.58
Rot. Bonds6

About 4-[1-methyl-5-(4-pyridin-4-ylanilino)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

4-[1-methyl-5-(4-pyridin-4-ylanilino)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 177157166) has the molecular formula C23H19F3N6O and a molecular weight of 452.44 g/mol. Its IUPAC name is 4-[1-methyl-5-(4-pyridin-4-ylanilino)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[1-methyl-5-(4-pyridin-4-ylanilino)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID177157166
Molecular FormulaC23H19F3N6O
Molecular Weight452.44 g/mol
Exact Mass452.16
IUPAC Name4-[1-methyl-5-(4-pyridin-4-ylanilino)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCn1nc(-c2ccc(C(=O)NCC(F)(F)F)cc2)nc1Nc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C23H19F3N6O/c1-32-22(29-19-8-6-15(7-9-19)16-10-12-27-13-11-16)30-20(31-32)17-2-4-18(5-3-17)21(33)28-14-23(24,25)26/h2-13H,14H2,1H3,(H,28,33)(H,29,30,31)
InChIKeyUMVFHCWAUOVZOS-UHFFFAOYSA-N
XLogP4.58
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-5-(4-pyridin-4-ylanilino)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[1-methyl-5-(4-pyridin-4-ylanilino)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 177157166) is 4-[1-methyl-5-(4-pyridin-4-ylanilino)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[1-methyl-5-(4-pyridin-4-ylanilino)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[1-methyl-5-(4-pyridin-4-ylanilino)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is Cn1nc(-c2ccc(C(=O)NCC(F)(F)F)cc2)nc1Nc1ccc(-c2ccncc2)cc1.
What is the InChIKey of 4-[1-methyl-5-(4-pyridin-4-ylanilino)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is UMVFHCWAUOVZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O/c1-32-22(29-19-8-6-15(7-9-19)16-10-12-27-13-11-16)30-20(31-32)17-2-4-18(5-3-17)21(33)28-14-23(24,25)26/h2-13H,14H2,1H3,(H,28,33)(H,29,30,31).
What are the key properties of 4-[1-methyl-5-(4-pyridin-4-ylanilino)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
4-[1-methyl-5-(4-pyridin-4-ylanilino)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 452.44 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-5-(4-pyridin-4-ylanilino)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 177157166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).