2-[4-(aminomethyl)triazol-1-yl]-N-benzylacetamide

C12H15N5O — CID 55029568

IUPAC2-[4-(aminomethyl)triazol-1-yl]-N-benzylacetamide
SMILESNCc1cn(CC(=O)NCc2ccccc2)nn1
InChIInChI=1S/C12H15N5O/c13-6-11-8-17(16-15-11)9-12(18)14-7-10-4-2-1-3-5-10/h1-5,8H,6-7,9,13H2,(H,14,18)
InChIKeyZBIKKIOMFYRMRG-UHFFFAOYSA-N
MW245.29 g/mol
LogP0.05
Rot. Bonds5

About 2-[4-(aminomethyl)triazol-1-yl]-N-benzylacetamide

2-[4-(aminomethyl)triazol-1-yl]-N-benzylacetamide (PubChem CID 55029568) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is 2-[4-(aminomethyl)triazol-1-yl]-N-benzylacetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-N-benzylacetamide
PubChem CID55029568
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-N-benzylacetamide
SMILESNCc1cn(CC(=O)NCc2ccccc2)nn1
InChIInChI=1S/C12H15N5O/c13-6-11-8-17(16-15-11)9-12(18)14-7-10-4-2-1-3-5-10/h1-5,8H,6-7,9,13H2,(H,14,18)
InChIKeyZBIKKIOMFYRMRG-UHFFFAOYSA-N
XLogP0.05
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Rufinamide
CID 129228
[(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid
CID 155517370
(2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-3-(4-phenyltriazol-1-yl)propanamide
CID 155531034
N-[(1-benzyltriazol-4-yl)methyl]aniline
CID 16745947
1-(2-Fluoro-benzyl)-1H-[1,2,3]triazole-4-carboxylic acid [2-(4-ethyl-piperazin-1-yl)-ethyl]-amide
CID 649632
N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)ethyl]triazole-4-carboxamide
CID 6483908
1-benzyl-N-[(1-benzyltriazol-4-yl)methyl]triazole-4-carboxamide
CID 71661125
(2S)-2-[[1-[(2-aminophenyl)methyl]triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide
CID 145961092
(2S)-N-hydroxy-4-methyl-2-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methylcarbamoylamino]pentanamide
CID 145963359
(2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-3-(4-phenyltriazol-1-yl)propanamide
CID 155542132
5-(1-benzyltriazol-4-yl)-N-hydroxypentanamide
CID 60151142
(2S)-2-[(1-benzyltriazol-4-yl)methylcarbamoylamino]-N-hydroxy-4-methylpentanamide
CID 141520769

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-benzylacetamide?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-benzylacetamide (CID 55029568) is 2-[4-(aminomethyl)triazol-1-yl]-N-benzylacetamide.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-N-benzylacetamide?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-N-benzylacetamide is NCc1cn(CC(=O)NCc2ccccc2)nn1.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-N-benzylacetamide?
The InChIKey is ZBIKKIOMFYRMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O/c13-6-11-8-17(16-15-11)9-12(18)14-7-10-4-2-1-3-5-10/h1-5,8H,6-7,9,13H2,(H,14,18).
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-N-benzylacetamide?
2-[4-(aminomethyl)triazol-1-yl]-N-benzylacetamide has a molecular weight of 245.29 g/mol, XLogP of 0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)triazol-1-yl]-N-benzylacetamide is sourced from PubChem (CID 55029568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).