2-[5-(aminomethyl)triazol-1-yl]-N-(3,4-dimethylphenyl)acetamide

C13H17N5O — CID 82201953

IUPAC2-[5-(aminomethyl)triazol-1-yl]-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2nncc2CN)cc1C
InChIInChI=1S/C13H17N5O/c1-9-3-4-11(5-10(9)2)16-13(19)8-18-12(6-14)7-15-17-18/h3-5,7H,6,8,14H2,1-2H3,(H,16,19)
InChIKeyASRNYLKHYPIJEL-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.99
Rot. Bonds4

About 2-[5-(aminomethyl)triazol-1-yl]-N-(3,4-dimethylphenyl)acetamide

2-[5-(aminomethyl)triazol-1-yl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 82201953) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[5-(aminomethyl)triazol-1-yl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-(aminomethyl)triazol-1-yl]-N-(3,4-dimethylphenyl)acetamide
PubChem CID82201953
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name2-[5-(aminomethyl)triazol-1-yl]-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2nncc2CN)cc1C
InChIInChI=1S/C13H17N5O/c1-9-3-4-11(5-10(9)2)16-13(19)8-18-12(6-14)7-15-17-18/h3-5,7H,6,8,14H2,1-2H3,(H,16,19)
InChIKeyASRNYLKHYPIJEL-UHFFFAOYSA-N
XLogP0.99
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)triazol-1-yl]-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[5-(aminomethyl)triazol-1-yl]-N-(3,4-dimethylphenyl)acetamide (CID 82201953) is 2-[5-(aminomethyl)triazol-1-yl]-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[5-(aminomethyl)triazol-1-yl]-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[5-(aminomethyl)triazol-1-yl]-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)Cn2nncc2CN)cc1C.
What is the InChIKey of 2-[5-(aminomethyl)triazol-1-yl]-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is ASRNYLKHYPIJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-9-3-4-11(5-10(9)2)16-13(19)8-18-12(6-14)7-15-17-18/h3-5,7H,6,8,14H2,1-2H3,(H,16,19).
What are the key properties of 2-[5-(aminomethyl)triazol-1-yl]-N-(3,4-dimethylphenyl)acetamide?
2-[5-(aminomethyl)triazol-1-yl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 259.31 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)triazol-1-yl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 82201953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).