3-bromo-N-(1-pyridin-3-yl-1,2,4-triazol-3-yl)pyridine-2-carboxamide

C13H9BrN6O — CID 100646592

IUPAC3-bromo-N-(1-pyridin-3-yl-1,2,4-triazol-3-yl)pyridine-2-carboxamide
SMILESO=C(Nc1ncn(-c2cccnc2)n1)c1ncccc1Br
InChIInChI=1S/C13H9BrN6O/c14-10-4-2-6-16-11(10)12(21)18-13-17-8-20(19-13)9-3-1-5-15-7-9/h1-8H,(H,18,19,21)
InChIKeyRLSRUUHCTJDAHP-UHFFFAOYSA-N
MW345.16 g/mol
LogP2.07
Rot. Bonds3

About 3-bromo-N-(1-pyridin-3-yl-1,2,4-triazol-3-yl)pyridine-2-carboxamide

3-bromo-N-(1-pyridin-3-yl-1,2,4-triazol-3-yl)pyridine-2-carboxamide (PubChem CID 100646592) has the molecular formula C13H9BrN6O and a molecular weight of 345.16 g/mol. Its IUPAC name is 3-bromo-N-(1-pyridin-3-yl-1,2,4-triazol-3-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(1-pyridin-3-yl-1,2,4-triazol-3-yl)pyridine-2-carboxamide
PubChem CID100646592
Molecular FormulaC13H9BrN6O
Molecular Weight345.16 g/mol
Exact Mass344.00
IUPAC Name3-bromo-N-(1-pyridin-3-yl-1,2,4-triazol-3-yl)pyridine-2-carboxamide
SMILESO=C(Nc1ncn(-c2cccnc2)n1)c1ncccc1Br
InChIInChI=1S/C13H9BrN6O/c14-10-4-2-6-16-11(10)12(21)18-13-17-8-20(19-13)9-3-1-5-15-7-9/h1-8H,(H,18,19,21)
InChIKeyRLSRUUHCTJDAHP-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

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Related Compounds

3-bromo-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 107517841
1-pyridin-3-yl-1,2,4-triazole-3-carboxylic acid
CID 76845333
3-[(3-bromopyridine-2-carbonyl)amino]pyrazine-2-carboxylic acid
CID 107517103
3-bromo-N-(4-pyrrolidin-1-ylphenyl)pyridine-2-carboxamide
CID 107518403
3-bromo-N-(2,5-dimethylpyrrol-1-yl)pyridine-2-carboxamide
CID 107519128
3-bromo-N-[4-(diethylamino)phenyl]pyridine-2-carboxamide
CID 107518027
3-bromo-N-[4-(1H-imidazol-5-yl)phenyl]pyridine-2-carboxamide
CID 107518337
N-(3,5-dimethoxyphenyl)-1-pyridin-3-yl-1,2,4-triazol-3-amine
CID 134589915
N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)acetamide
CID 144831982
3-bromo-N-[2-(diethylamino)ethyl]pyridine-2-carboxamide
CID 107517764
3-bromo-N-(3,4-dimethylphenyl)pyridine-2-carboxamide
CID 107517768
3-bromo-N-[2-(hydroxymethyl)phenyl]pyridine-2-carboxamide
CID 107518361

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-pyridin-3-yl-1,2,4-triazol-3-yl)pyridine-2-carboxamide?
The IUPAC name of 3-bromo-N-(1-pyridin-3-yl-1,2,4-triazol-3-yl)pyridine-2-carboxamide (CID 100646592) is 3-bromo-N-(1-pyridin-3-yl-1,2,4-triazol-3-yl)pyridine-2-carboxamide.
What is the SMILES notation for 3-bromo-N-(1-pyridin-3-yl-1,2,4-triazol-3-yl)pyridine-2-carboxamide?
The canonical SMILES for 3-bromo-N-(1-pyridin-3-yl-1,2,4-triazol-3-yl)pyridine-2-carboxamide is O=C(Nc1ncn(-c2cccnc2)n1)c1ncccc1Br.
What is the InChIKey of 3-bromo-N-(1-pyridin-3-yl-1,2,4-triazol-3-yl)pyridine-2-carboxamide?
The InChIKey is RLSRUUHCTJDAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN6O/c14-10-4-2-6-16-11(10)12(21)18-13-17-8-20(19-13)9-3-1-5-15-7-9/h1-8H,(H,18,19,21).
What are the key properties of 3-bromo-N-(1-pyridin-3-yl-1,2,4-triazol-3-yl)pyridine-2-carboxamide?
3-bromo-N-(1-pyridin-3-yl-1,2,4-triazol-3-yl)pyridine-2-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 3-bromo-N-(1-pyridin-3-yl-1,2,4-triazol-3-yl)pyridine-2-carboxamide is sourced from PubChem (CID 100646592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).