1-[5-(3-amino-4-methoxyphenyl)-2H-triazol-4-yl]ethanone

C11H12N4O2 — CID 96599167

IUPAC1-[5-(3-amino-4-methoxyphenyl)-2H-triazol-4-yl]ethanone
SMILESCOc1ccc(-c2n[nH]nc2C(C)=O)cc1N
InChIInChI=1S/C11H12N4O2/c1-6(16)10-11(14-15-13-10)7-3-4-9(17-2)8(12)5-7/h3-5H,12H2,1-2H3,(H,13,14,15)
InChIKeyICHKNNWXAQJARQ-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.27
Rot. Bonds3

About 1-[5-(3-amino-4-methoxyphenyl)-2H-triazol-4-yl]ethanone

1-[5-(3-amino-4-methoxyphenyl)-2H-triazol-4-yl]ethanone (PubChem CID 96599167) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 1-[5-(3-amino-4-methoxyphenyl)-2H-triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3-amino-4-methoxyphenyl)-2H-triazol-4-yl]ethanone
PubChem CID96599167
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name1-[5-(3-amino-4-methoxyphenyl)-2H-triazol-4-yl]ethanone
SMILESCOc1ccc(-c2n[nH]nc2C(C)=O)cc1N
InChIInChI=1S/C11H12N4O2/c1-6(16)10-11(14-15-13-10)7-3-4-9(17-2)8(12)5-7/h3-5H,12H2,1-2H3,(H,13,14,15)
InChIKeyICHKNNWXAQJARQ-UHFFFAOYSA-N
XLogP1.27
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-(3-ethoxy-4-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169402032
5-[3-(aminomethyl)-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169404272
methyl 5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxybenzoate
CID 169402123
1-[5-(4-fluorophenyl)-2H-triazol-4-yl]ethanone
CID 117167849
5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxamide
CID 169403048
5-[3-(diethylaminomethyl)-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169402966
5-(3-amino-4-methoxyphenyl)-2-methoxyaniline
CID 22646067
5-(4-methoxy-3-phenylmethoxyphenyl)-2H-triazole-4-carboxamide
CID 169402081
5-(3-methoxy-4-pentoxyphenyl)-2H-triazole-4-carboxamide
CID 169402811
5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169402338
1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]ethanone
CID 59430178
ethyl 5-[3-(3-chloropropoxy)-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401727

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-amino-4-methoxyphenyl)-2H-triazol-4-yl]ethanone?
The IUPAC name of 1-[5-(3-amino-4-methoxyphenyl)-2H-triazol-4-yl]ethanone (CID 96599167) is 1-[5-(3-amino-4-methoxyphenyl)-2H-triazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-(3-amino-4-methoxyphenyl)-2H-triazol-4-yl]ethanone?
The canonical SMILES for 1-[5-(3-amino-4-methoxyphenyl)-2H-triazol-4-yl]ethanone is COc1ccc(-c2n[nH]nc2C(C)=O)cc1N.
What is the InChIKey of 1-[5-(3-amino-4-methoxyphenyl)-2H-triazol-4-yl]ethanone?
The InChIKey is ICHKNNWXAQJARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-6(16)10-11(14-15-13-10)7-3-4-9(17-2)8(12)5-7/h3-5H,12H2,1-2H3,(H,13,14,15).
What are the key properties of 1-[5-(3-amino-4-methoxyphenyl)-2H-triazol-4-yl]ethanone?
1-[5-(3-amino-4-methoxyphenyl)-2H-triazol-4-yl]ethanone has a molecular weight of 232.24 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-amino-4-methoxyphenyl)-2H-triazol-4-yl]ethanone is sourced from PubChem (CID 96599167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).