1-(5-amino-1-benzyltriazol-4-yl)ethanone

C11H12N4O — CID 130018260

IUPAC1-(5-amino-1-benzyltriazol-4-yl)ethanone
SMILESCC(=O)c1nnn(Cc2ccccc2)c1N
InChIInChI=1S/C11H12N4O/c1-8(16)10-11(12)15(14-13-10)7-9-5-3-2-4-6-9/h2-6H,7,12H2,1H3
InChIKeyRMBRRWROLMXDMA-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.11
Rot. Bonds3

About 1-(5-amino-1-benzyltriazol-4-yl)ethanone

1-(5-amino-1-benzyltriazol-4-yl)ethanone (PubChem CID 130018260) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-(5-amino-1-benzyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(5-amino-1-benzyltriazol-4-yl)ethanone
PubChem CID130018260
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name1-(5-amino-1-benzyltriazol-4-yl)ethanone
SMILESCC(=O)c1nnn(Cc2ccccc2)c1N
InChIInChI=1S/C11H12N4O/c1-8(16)10-11(12)15(14-13-10)7-9-5-3-2-4-6-9/h2-6H,7,12H2,1H3
InChIKeyRMBRRWROLMXDMA-UHFFFAOYSA-N
XLogP1.11
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-5-chlorotriazole-4-carboxylate
CID 5227563
sodium 1-benzyl-5-chlorotriazole-4-carboxylate
CID 23680283
5-amino-1-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid
CID 46948721
5-amino-1-benzyl-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide
CID 7385903
5-amino-1-benzyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 7385917
5-amino-1-benzyl-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 50927803
5-amino-N-benzyl-1-[(2-methylphenyl)methyl]triazole-4-carboxamide
CID 20862522
1-benzyl-5-methyl-4-prop-1-en-2-yltriazole
CID 134911995
5-amino-1-[(2-chlorophenyl)methyl]triazole-4-carboxamide
CID 2815312
methyl 5-amino-1-[(4-tert-butylphenyl)methyl]triazole-4-carboxylate
CID 82204349
5-amino-1-benzyl-4-methylpyrazole-3-carboxylic acid
CID 82589961
5-amino-1-[(3-nitrophenyl)methyl]triazole-4-carboxamide
CID 18558698

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1-benzyltriazol-4-yl)ethanone?
The IUPAC name of 1-(5-amino-1-benzyltriazol-4-yl)ethanone (CID 130018260) is 1-(5-amino-1-benzyltriazol-4-yl)ethanone.
What is the SMILES notation for 1-(5-amino-1-benzyltriazol-4-yl)ethanone?
The canonical SMILES for 1-(5-amino-1-benzyltriazol-4-yl)ethanone is CC(=O)c1nnn(Cc2ccccc2)c1N.
What is the InChIKey of 1-(5-amino-1-benzyltriazol-4-yl)ethanone?
The InChIKey is RMBRRWROLMXDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O/c1-8(16)10-11(12)15(14-13-10)7-9-5-3-2-4-6-9/h2-6H,7,12H2,1H3.
What are the key properties of 1-(5-amino-1-benzyltriazol-4-yl)ethanone?
1-(5-amino-1-benzyltriazol-4-yl)ethanone has a molecular weight of 216.24 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1-benzyltriazol-4-yl)ethanone is sourced from PubChem (CID 130018260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).