N-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-4-carboxamide

C11H10F3N5O3 — CID 166321505

IUPACN-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-4-carboxamide
SMILESO=C(Nc1n[nH]c(CO)n1)c1ccn(CC(F)(F)F)c(=O)c1
InChIInChI=1S/C11H10F3N5O3/c12-11(13,14)5-19-2-1-6(3-8(19)21)9(22)16-10-15-7(4-20)17-18-10/h1-3,20H,4-5H2,(H2,15,16,17,18,22)
InChIKeyARUQKIPWBPCZLR-UHFFFAOYSA-N
MW317.23 g/mol
LogP0.27
Rot. Bonds4

About N-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-4-carboxamide

N-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-4-carboxamide (PubChem CID 166321505) has the molecular formula C11H10F3N5O3 and a molecular weight of 317.23 g/mol. Its IUPAC name is N-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-4-carboxamide
PubChem CID166321505
Molecular FormulaC11H10F3N5O3
Molecular Weight317.23 g/mol
Exact Mass317.07
IUPAC NameN-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-4-carboxamide
SMILESO=C(Nc1n[nH]c(CO)n1)c1ccn(CC(F)(F)F)c(=O)c1
InChIInChI=1S/C11H10F3N5O3/c12-11(13,14)5-19-2-1-6(3-8(19)21)9(22)16-10-15-7(4-20)17-18-10/h1-3,20H,4-5H2,(H2,15,16,17,18,22)
InChIKeyARUQKIPWBPCZLR-UHFFFAOYSA-N
XLogP0.27
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-4-carboxamide?
The IUPAC name of N-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-4-carboxamide (CID 166321505) is N-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-4-carboxamide is O=C(Nc1n[nH]c(CO)n1)c1ccn(CC(F)(F)F)c(=O)c1.
What is the InChIKey of N-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-4-carboxamide?
The InChIKey is ARUQKIPWBPCZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5O3/c12-11(13,14)5-19-2-1-6(3-8(19)21)9(22)16-10-15-7(4-20)17-18-10/h1-3,20H,4-5H2,(H2,15,16,17,18,22).
What are the key properties of N-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-4-carboxamide?
N-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-4-carboxamide has a molecular weight of 317.23 g/mol, XLogP of 0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-4-carboxamide is sourced from PubChem (CID 166321505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).