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

C11H12N4O2 — CID 753273

IUPAC1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]ethanone
SMILESCOc1ccc(-c2nc(N)n(C(C)=O)n2)cc1
InChIInChI=1S/C11H12N4O2/c1-7(16)15-11(12)13-10(14-15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,12,13,14)
InChIKeyKDCUFBMXQXKFKZ-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.20
Rot. Bonds2

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

1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]ethanone (PubChem CID 753273) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]ethanone
PubChem CID753273
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]ethanone
SMILESCOc1ccc(-c2nc(N)n(C(C)=O)n2)cc1
InChIInChI=1S/C11H12N4O2/c1-7(16)15-11(12)13-10(14-15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,12,13,14)
InChIKeyKDCUFBMXQXKFKZ-UHFFFAOYSA-N
XLogP1.20
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2-chlorophenyl)methanone
CID 753286
[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 4692933
1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]ethanone
CID 53003418
[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 1084416
2-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-amine
CID 162403536
[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone
CID 46269691
[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-phenylmethanone
CID 50751012
(5-amino-3-phenyl-1,2,4-triazol-1-yl)-(2-methylphenyl)methanone
CID 46269681
2,6-diamino-5-(4-methoxyphenyl)pyrimidine-4-carboxylic acid
CID 15556162
1-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone
CID 976349
1-[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]pentan-1-one
CID 46269766
2,4,6-tris[4-(4-methoxyphenyl)phenyl]-1,3,5-triazine
CID 20652062

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]ethanone?
The IUPAC name of 1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]ethanone (CID 753273) is 1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]ethanone.
What is the SMILES notation for 1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]ethanone?
The canonical SMILES for 1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]ethanone is COc1ccc(-c2nc(N)n(C(C)=O)n2)cc1.
What is the InChIKey of 1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]ethanone?
The InChIKey is KDCUFBMXQXKFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-7(16)15-11(12)13-10(14-15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,12,13,14).
What are the key properties of 1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]ethanone?
1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]ethanone has a molecular weight of 232.24 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 753273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).