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

C11H11N3O2 — CID 82376279

IUPAC1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanone
SMILESCOc1ccc(-c2n[nH]c(C(C)=O)n2)cc1
InChIInChI=1S/C11H11N3O2/c1-7(15)10-12-11(14-13-10)8-3-5-9(16-2)6-4-8/h3-6H,1-2H3,(H,12,13,14)
InChIKeyIBBSARNHSWJGJX-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.68
Rot. Bonds3

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

1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanone (PubChem CID 82376279) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanone
PubChem CID82376279
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanone
SMILESCOc1ccc(-c2n[nH]c(C(C)=O)n2)cc1
InChIInChI=1S/C11H11N3O2/c1-7(15)10-12-11(14-13-10)8-3-5-9(16-2)6-4-8/h3-6H,1-2H3,(H,12,13,14)
InChIKeyIBBSARNHSWJGJX-UHFFFAOYSA-N
XLogP1.68
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 91611276
1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 62952057
4-[5-[(R)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 136902644
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[4-(3-oxobutyl)phenoxy]acetamide
CID 56524003
1-[2-(4-methoxyphenyl)-4-pyridinyl]ethanone
CID 141329056
1-(4-methoxyphenyl)ethanone;hydrochloride
CID 23164565
1-[4-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone
CID 704743
2,4,6-tris[4-(4-methoxyphenyl)phenyl]-1,3,5-triazine
CID 20652062
4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524317
(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide;hydrochloride
CID 119319166
3,5-dimethoxy-N-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]benzamide
CID 53090148
2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile
CID 50877471

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanone (CID 82376279) is 1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanone is COc1ccc(-c2n[nH]c(C(C)=O)n2)cc1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is IBBSARNHSWJGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-7(15)10-12-11(14-13-10)8-3-5-9(16-2)6-4-8/h3-6H,1-2H3,(H,12,13,14).
What are the key properties of 1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanone?
1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 217.23 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 82376279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).