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

C13H14BrN5O — CID 107518606

IUPAC3-bromo-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-2-carboxamide
SMILESCN(Cc1nnc2n1CCC2)C(=O)c1ncccc1Br
InChIInChI=1S/C13H14BrN5O/c1-18(13(20)12-9(14)4-2-6-15-12)8-11-17-16-10-5-3-7-19(10)11/h2,4,6H,3,5,7-8H2,1H3
InChIKeyIHHTZDADIXNMLN-UHFFFAOYSA-N
MW336.19 g/mol
LogP1.65
Rot. Bonds3

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

3-bromo-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-2-carboxamide (PubChem CID 107518606) has the molecular formula C13H14BrN5O and a molecular weight of 336.19 g/mol. Its IUPAC name is 3-bromo-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-2-carboxamide
PubChem CID107518606
Molecular FormulaC13H14BrN5O
Molecular Weight336.19 g/mol
Exact Mass335.04
IUPAC Name3-bromo-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-2-carboxamide
SMILESCN(Cc1nnc2n1CCC2)C(=O)c1ncccc1Br
InChIInChI=1S/C13H14BrN5O/c1-18(13(20)12-9(14)4-2-6-15-12)8-11-17-16-10-5-3-7-19(10)11/h2,4,6H,3,5,7-8H2,1H3
InChIKeyIHHTZDADIXNMLN-UHFFFAOYSA-N
XLogP1.65
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylthiophene-2-carboxamide
CID 47031265
4-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbenzamide
CID 60962505
3-bromo-5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzamide
CID 103826579
5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyrazine-2-carboxamide
CID 107371932
3-bromo-N-(cyclopentylmethyl)-N-methylpyridine-2-carboxamide
CID 107518990
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methyl-3-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea
CID 166208283
3-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,4-dimethylbenzamide
CID 60963938
2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-fluoro-N-methylbenzamide
CID 63110336
3-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-1H-pyrazole-5-carboxamide
CID 64525034
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-2-thiophen-2-ylacetamide
CID 51079876
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-2-(2,4,6-trimethylphenoxy)acetamide
CID 53498847
2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbutanamide
CID 54872773

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-2-carboxamide?
The IUPAC name of 3-bromo-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-2-carboxamide (CID 107518606) is 3-bromo-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 3-bromo-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-2-carboxamide?
The canonical SMILES for 3-bromo-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-2-carboxamide is CN(Cc1nnc2n1CCC2)C(=O)c1ncccc1Br.
What is the InChIKey of 3-bromo-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-2-carboxamide?
The InChIKey is IHHTZDADIXNMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5O/c1-18(13(20)12-9(14)4-2-6-15-12)8-11-17-16-10-5-3-7-19(10)11/h2,4,6H,3,5,7-8H2,1H3.
What are the key properties of 3-bromo-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-2-carboxamide?
3-bromo-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-2-carboxamide has a molecular weight of 336.19 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 107518606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).