4-[[4-[[(2-aminoacetyl)amino]methyl]triazol-1-yl]methyl]benzamide

C13H16N6O2 — CID 114778729

IUPAC4-[[4-[[(2-aminoacetyl)amino]methyl]triazol-1-yl]methyl]benzamide
SMILESNCC(=O)NCc1cn(Cc2ccc(C(N)=O)cc2)nn1
InChIInChI=1S/C13H16N6O2/c14-5-12(20)16-6-11-8-19(18-17-11)7-9-1-3-10(4-2-9)13(15)21/h1-4,8H,5-7,14H2,(H2,15,21)(H,16,20)
InChIKeyDWIAQVGKOREYME-UHFFFAOYSA-N
MW288.31 g/mol
LogP-1.00
Rot. Bonds6

About 4-[[4-[[(2-aminoacetyl)amino]methyl]triazol-1-yl]methyl]benzamide

4-[[4-[[(2-aminoacetyl)amino]methyl]triazol-1-yl]methyl]benzamide (PubChem CID 114778729) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 4-[[4-[[(2-aminoacetyl)amino]methyl]triazol-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[4-[[(2-aminoacetyl)amino]methyl]triazol-1-yl]methyl]benzamide
PubChem CID114778729
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name4-[[4-[[(2-aminoacetyl)amino]methyl]triazol-1-yl]methyl]benzamide
SMILESNCC(=O)NCc1cn(Cc2ccc(C(N)=O)cc2)nn1
InChIInChI=1S/C13H16N6O2/c14-5-12(20)16-6-11-8-19(18-17-11)7-9-1-3-10(4-2-9)13(15)21/h1-4,8H,5-7,14H2,(H2,15,21)(H,16,20)
InChIKeyDWIAQVGKOREYME-UHFFFAOYSA-N
XLogP-1.00
TPSA128.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]acetamide
CID 114778828
2-amino-N-[[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl]acetamide
CID 114933223
2-amino-N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]acetamide
CID 114778471
2-amino-N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]acetamide
CID 114778147
2-amino-N-[[1-[(2,3-difluorophenyl)methyl]triazol-4-yl]methyl]acetamide
CID 114778664
2-amino-N-[[1-[(2,5-difluorophenyl)methyl]triazol-4-yl]methyl]acetamide
CID 114778543
N-[(1-benzyltriazol-4-yl)methyl]-2-phenoxyacetamide
CID 102109795
2-amino-N-[[1-(3-phenylpropyl)triazol-4-yl]methyl]acetamide
CID 114778162
2-amino-N-[[1-(5-fluoropentyl)triazol-4-yl]methyl]acetamide
CID 114280351
2-amino-N-[[1-[(6-methoxy-2-pyridinyl)methyl]triazol-4-yl]methyl]acetamide
CID 114778690
2-amino-N-[[1-[(2-bromo-3-fluorophenyl)methyl]triazol-4-yl]methyl]acetamide
CID 114778514
2-amino-N-[[1-(2-pyridin-2-ylethyl)triazol-4-yl]methyl]acetamide
CID 114778652

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(2-aminoacetyl)amino]methyl]triazol-1-yl]methyl]benzamide?
The IUPAC name of 4-[[4-[[(2-aminoacetyl)amino]methyl]triazol-1-yl]methyl]benzamide (CID 114778729) is 4-[[4-[[(2-aminoacetyl)amino]methyl]triazol-1-yl]methyl]benzamide.
What is the SMILES notation for 4-[[4-[[(2-aminoacetyl)amino]methyl]triazol-1-yl]methyl]benzamide?
The canonical SMILES for 4-[[4-[[(2-aminoacetyl)amino]methyl]triazol-1-yl]methyl]benzamide is NCC(=O)NCc1cn(Cc2ccc(C(N)=O)cc2)nn1.
What is the InChIKey of 4-[[4-[[(2-aminoacetyl)amino]methyl]triazol-1-yl]methyl]benzamide?
The InChIKey is DWIAQVGKOREYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2/c14-5-12(20)16-6-11-8-19(18-17-11)7-9-1-3-10(4-2-9)13(15)21/h1-4,8H,5-7,14H2,(H2,15,21)(H,16,20).
What are the key properties of 4-[[4-[[(2-aminoacetyl)amino]methyl]triazol-1-yl]methyl]benzamide?
4-[[4-[[(2-aminoacetyl)amino]methyl]triazol-1-yl]methyl]benzamide has a molecular weight of 288.31 g/mol, XLogP of -1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(2-aminoacetyl)amino]methyl]triazol-1-yl]methyl]benzamide is sourced from PubChem (CID 114778729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).