2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-3-carboxamide

C13H14BrN5O — CID 103754845

IUPAC2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-3-carboxamide
SMILESCC(NC(=O)c1cccnc1Br)c1nnc2n1CCC2
InChIInChI=1S/C13H14BrN5O/c1-8(12-18-17-10-5-3-7-19(10)12)16-13(20)9-4-2-6-15-11(9)14/h2,4,6,8H,3,5,7H2,1H3,(H,16,20)
InChIKeyVDMWFTXDGVEIBU-UHFFFAOYSA-N
MW336.19 g/mol
LogP1.87
Rot. Bonds3

About 2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-3-carboxamide

2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-3-carboxamide (PubChem CID 103754845) has the molecular formula C13H14BrN5O and a molecular weight of 336.19 g/mol. Its IUPAC name is 2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-3-carboxamide
PubChem CID103754845
Molecular FormulaC13H14BrN5O
Molecular Weight336.19 g/mol
Exact Mass335.04
IUPAC Name2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-3-carboxamide
SMILESCC(NC(=O)c1cccnc1Br)c1nnc2n1CCC2
InChIInChI=1S/C13H14BrN5O/c1-8(12-18-17-10-5-3-7-19(10)12)16-13(20)9-4-2-6-15-11(9)14/h2,4,6,8H,3,5,7H2,1H3,(H,16,20)
InChIKeyVDMWFTXDGVEIBU-UHFFFAOYSA-N
XLogP1.87
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-2-carboxamide
CID 95155743
3-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-2-carboxamide
CID 104741154
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-fluoro-3-methylbenzamide
CID 80711198
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
CID 60715577
5-amino-2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
CID 115297073
N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyridine-2-carboxamide
CID 95130586
5-bromo-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]thiophene-3-carboxamide
CID 93318536
4-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
CID 43698122
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 62038414
5-chloro-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1,3,4-thiadiazole-2-carboxamide
CID 80624852
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,4-dimethoxybenzamide
CID 51079805
3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-methylbenzamide
CID 104852156

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-3-carboxamide (CID 103754845) is 2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-3-carboxamide is CC(NC(=O)c1cccnc1Br)c1nnc2n1CCC2.
What is the InChIKey of 2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-3-carboxamide?
The InChIKey is VDMWFTXDGVEIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5O/c1-8(12-18-17-10-5-3-7-19(10)12)16-13(20)9-4-2-6-15-11(9)14/h2,4,6,8H,3,5,7H2,1H3,(H,16,20).
What are the key properties of 2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-3-carboxamide?
2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-3-carboxamide has a molecular weight of 336.19 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 103754845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).