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

C15H17BrN4O — CID 104852156

IUPAC3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)NC(C)c2nnc3n2CCC3)c1
InChIInChI=1S/C15H17BrN4O/c1-9-6-11(8-12(16)7-9)15(21)17-10(2)14-19-18-13-4-3-5-20(13)14/h6-8,10H,3-5H2,1-2H3,(H,17,21)
InChIKeyQKNOVTMYVGPWPB-UHFFFAOYSA-N
MW349.23 g/mol
LogP2.79
Rot. Bonds3

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

3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-methylbenzamide (PubChem CID 104852156) has the molecular formula C15H17BrN4O and a molecular weight of 349.23 g/mol. Its IUPAC name is 3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-methylbenzamide
PubChem CID104852156
Molecular FormulaC15H17BrN4O
Molecular Weight349.23 g/mol
Exact Mass348.06
IUPAC Name3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)NC(C)c2nnc3n2CCC3)c1
InChIInChI=1S/C15H17BrN4O/c1-9-6-11(8-12(16)7-9)15(21)17-10(2)14-19-18-13-4-3-5-20(13)14/h6-8,10H,3-5H2,1-2H3,(H,17,21)
InChIKeyQKNOVTMYVGPWPB-UHFFFAOYSA-N
XLogP2.79
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,5-dimethoxybenzamide
CID 97089736
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
CID 60715577
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]-3,4-dimethoxybenzamide
CID 51079805
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-amino-2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
CID 115297073
3-fluoro-4-methyl-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 37168940
N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-(dimethylamino)pyridine-4-carboxamide
CID 94166708
N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-phenoxybenzamide
CID 95200827
2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-3-carboxamide
CID 103754845
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-fluoro-3-methylbenzamide
CID 80711198

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-methylbenzamide?
The IUPAC name of 3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-methylbenzamide (CID 104852156) is 3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-methylbenzamide?
The canonical SMILES for 3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-methylbenzamide is Cc1cc(Br)cc(C(=O)NC(C)c2nnc3n2CCC3)c1.
What is the InChIKey of 3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-methylbenzamide?
The InChIKey is QKNOVTMYVGPWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O/c1-9-6-11(8-12(16)7-9)15(21)17-10(2)14-19-18-13-4-3-5-20(13)14/h6-8,10H,3-5H2,1-2H3,(H,17,21).
What are the key properties of 3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-methylbenzamide?
3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-methylbenzamide has a molecular weight of 349.23 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-methylbenzamide is sourced from PubChem (CID 104852156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).