2-[4-(aminomethyl)triazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide

C13H17N5O — CID 62053793

IUPAC2-[4-(aminomethyl)triazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cn2cc(CN)nn2)cc1
InChIInChI=1S/C13H17N5O/c1-10-2-4-11(5-3-10)7-15-13(19)9-18-8-12(6-14)16-17-18/h2-5,8H,6-7,9,14H2,1H3,(H,15,19)
InChIKeyANLWZONGHJDQMP-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.36
Rot. Bonds5

About 2-[4-(aminomethyl)triazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide

2-[4-(aminomethyl)triazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 62053793) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[4-(aminomethyl)triazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID62053793
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cn2cc(CN)nn2)cc1
InChIInChI=1S/C13H17N5O/c1-10-2-4-11(5-3-10)7-15-13(19)9-18-8-12(6-14)16-17-18/h2-5,8H,6-7,9,14H2,1H3,(H,15,19)
InChIKeyANLWZONGHJDQMP-UHFFFAOYSA-N
XLogP0.36
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 100830161
2-[4-(2-aminoethyl)triazol-1-yl]-N-[(3-fluoro-4-methylphenyl)methyl]acetamide
CID 116641755
2-[4-(aminomethyl)triazol-1-yl]-N-[(2-methylpyrazol-3-yl)methyl]acetamide
CID 113314182
2-[4-(aminomethyl)triazol-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 62054458
2-[4-(aminomethyl)triazol-1-yl]-N-(2,2-dimethylpropyl)acetamide
CID 115459566
2-[4-(aminomethyl)triazol-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 113314102
2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 62053635
[1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 62054469
2-[4-(aminomethyl)triazol-1-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 113314181
2-[4-(aminomethyl)triazol-1-yl]-N-[(3-ethyl-2-pyridinyl)methyl]acetamide
CID 82738334
2-[4-(aminomethyl)triazol-1-yl]-N-(3-methylbut-2-enyl)acetamide
CID 106186838
2-[4-(aminomethyl)triazol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 46868049

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 62053793) is 2-[4-(aminomethyl)triazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)Cn2cc(CN)nn2)cc1.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is ANLWZONGHJDQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-10-2-4-11(5-3-10)7-15-13(19)9-18-8-12(6-14)16-17-18/h2-5,8H,6-7,9,14H2,1H3,(H,15,19).
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
2-[4-(aminomethyl)triazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 259.31 g/mol, XLogP of 0.36, 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-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 62053793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).