2-bromo-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]pyridine-4-carboxamide

C13H9BrN6O — CID 103752649

IUPAC2-bromo-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]pyridine-4-carboxamide
SMILESO=C(Nc1cccnc1-n1cncn1)c1ccnc(Br)c1
InChIInChI=1S/C13H9BrN6O/c14-11-6-9(3-5-16-11)13(21)19-10-2-1-4-17-12(10)20-8-15-7-18-20/h1-8H,(H,19,21)
InChIKeyNRRYBMUCGNTAKT-UHFFFAOYSA-N
MW345.16 g/mol
LogP2.07
Rot. Bonds3

About 2-bromo-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]pyridine-4-carboxamide

2-bromo-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 103752649) has the molecular formula C13H9BrN6O and a molecular weight of 345.16 g/mol. Its IUPAC name is 2-bromo-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]pyridine-4-carboxamide
PubChem CID103752649
Molecular FormulaC13H9BrN6O
Molecular Weight345.16 g/mol
Exact Mass344.00
IUPAC Name2-bromo-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]pyridine-4-carboxamide
SMILESO=C(Nc1cccnc1-n1cncn1)c1ccnc(Br)c1
InChIInChI=1S/C13H9BrN6O/c14-11-6-9(3-5-16-11)13(21)19-10-2-1-4-17-12(10)20-8-15-7-18-20/h1-8H,(H,19,21)
InChIKeyNRRYBMUCGNTAKT-UHFFFAOYSA-N
XLogP2.07
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]benzamide
CID 51983091
6-oxo-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1H-pyridine-3-carboxamide
CID 61170515
2-bromo-N-quinolin-5-ylpyridine-4-carboxamide
CID 103751909
6-chloro-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]pyridazine-3-carboxamide
CID 61217247
2-chloro-5-methylsulfanyl-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]benzamide
CID 47084179
4-amino-5-methyl-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]thiophene-2-carboxamide
CID 61166742
2-(1,2,4-triazol-1-yl)-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 51091803
4-oxo-4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]but-2-enoic acid
CID 61167729
2-[2-[(2-bromopyridine-4-carbonyl)amino]phenyl]acetic acid
CID 103803916
2-methoxy-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]acetamide
CID 62046673
N-(2-phenoxyphenyl)-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide
CID 60525572
2-bromo-N-[2-(dimethylamino)phenyl]pyridine-4-carboxamide
CID 103752344

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of 2-bromo-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]pyridine-4-carboxamide (CID 103752649) is 2-bromo-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-bromo-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for 2-bromo-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]pyridine-4-carboxamide is O=C(Nc1cccnc1-n1cncn1)c1ccnc(Br)c1.
What is the InChIKey of 2-bromo-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]pyridine-4-carboxamide?
The InChIKey is NRRYBMUCGNTAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN6O/c14-11-6-9(3-5-16-11)13(21)19-10-2-1-4-17-12(10)20-8-15-7-18-20/h1-8H,(H,19,21).
What are the key properties of 2-bromo-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]pyridine-4-carboxamide?
2-bromo-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 345.16 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 103752649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).