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

C13H17N5O — CID 62053635

IUPAC2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dimethylphenyl)acetamide
SMILESCc1ccc(C)c(NC(=O)Cn2cc(CN)nn2)c1
InChIInChI=1S/C13H17N5O/c1-9-3-4-10(2)12(5-9)15-13(19)8-18-7-11(6-14)16-17-18/h3-5,7H,6,8,14H2,1-2H3,(H,15,19)
InChIKeyKUNSMXJPURVCPH-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.99
Rot. Bonds4

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

2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dimethylphenyl)acetamide (PubChem CID 62053635) 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-(2,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dimethylphenyl)acetamide
PubChem CID62053635
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dimethylphenyl)acetamide
SMILESCc1ccc(C)c(NC(=O)Cn2cc(CN)nn2)c1
InChIInChI=1S/C13H17N5O/c1-9-3-4-10(2)12(5-9)15-13(19)8-18-7-11(6-14)16-17-18/h3-5,7H,6,8,14H2,1-2H3,(H,15,19)
InChIKeyKUNSMXJPURVCPH-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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Related Compounds

2-[4-(aminomethyl)triazol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 46868049
2-[4-(3-aminopropyl)triazol-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 106220964
2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dichloro-4-methylphenyl)acetamide
CID 104727118
2-[4-(2-aminoethyl)triazol-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 116642311
N-(2,5-dimethylphenyl)-2-(4-methylpyrazol-1-yl)acetamide
CID 19526490
N-(5-fluoro-2-methylphenyl)-2-[4-(methylaminomethyl)triazol-1-yl]acetamide
CID 66214830
2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-3-methylphenyl)acetamide
CID 62054484
2-[4-(aminomethyl)triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide
CID 62053803
2-[4-(aminomethyl)triazol-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
CID 62054464
2-[4-(aminomethyl)triazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 62053793
2-(4-bromo-3-methylpyrazol-1-yl)-N-(2,5-dimethylphenyl)acetamide
CID 19517187
2-[4-(aminomethyl)triazol-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide
CID 62054655

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dimethylphenyl)acetamide (CID 62053635) is 2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dimethylphenyl)acetamide is Cc1ccc(C)c(NC(=O)Cn2cc(CN)nn2)c1.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dimethylphenyl)acetamide?
The InChIKey is KUNSMXJPURVCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-9-3-4-10(2)12(5-9)15-13(19)8-18-7-11(6-14)16-17-18/h3-5,7H,6,8,14H2,1-2H3,(H,15,19).
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dimethylphenyl)acetamide?
2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-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-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dimethylphenyl)acetamide is sourced from PubChem (CID 62053635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).