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

C14H16BrN5O — CID 115297073

IUPAC5-amino-2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cc(N)ccc1Br)c1nnc2n1CCC2
InChIInChI=1S/C14H16BrN5O/c1-8(13-19-18-12-3-2-6-20(12)13)17-14(21)10-7-9(16)4-5-11(10)15/h4-5,7-8H,2-3,6,16H2,1H3,(H,17,21)
InChIKeyFDAYUIPMKMXXRR-UHFFFAOYSA-N
MW350.22 g/mol
LogP2.06
Rot. Bonds3

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

5-amino-2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide (PubChem CID 115297073) has the molecular formula C14H16BrN5O and a molecular weight of 350.22 g/mol. Its IUPAC name is 5-amino-2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name5-amino-2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
PubChem CID115297073
Molecular FormulaC14H16BrN5O
Molecular Weight350.22 g/mol
Exact Mass349.05
IUPAC Name5-amino-2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cc(N)ccc1Br)c1nnc2n1CCC2
InChIInChI=1S/C14H16BrN5O/c1-8(13-19-18-12-3-2-6-20(12)13)17-14(21)10-7-9(16)4-5-11(10)15/h4-5,7-8H,2-3,6,16H2,1H3,(H,17,21)
InChIKeyFDAYUIPMKMXXRR-UHFFFAOYSA-N
XLogP2.06
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
CID 43698122
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
5-amino-2-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 62119905
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
CID 60715577
3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-methylbenzamide
CID 104852156
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]-3,4-dimethoxybenzamide
CID 51079805
2-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]propanamide
CID 43698134
5-amino-2-bromo-N-[1-(3,4-dichlorophenyl)ethyl]benzamide
CID 115297266
N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-2-carboxamide
CID 95155743
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

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide?
The IUPAC name of 5-amino-2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide (CID 115297073) is 5-amino-2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 5-amino-2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 5-amino-2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide is CC(NC(=O)c1cc(N)ccc1Br)c1nnc2n1CCC2.
What is the InChIKey of 5-amino-2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide?
The InChIKey is FDAYUIPMKMXXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5O/c1-8(13-19-18-12-3-2-6-20(12)13)17-14(21)10-7-9(16)4-5-11(10)15/h4-5,7-8H,2-3,6,16H2,1H3,(H,17,21).
What are the key properties of 5-amino-2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide?
5-amino-2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide has a molecular weight of 350.22 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 115297073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).