2-[4-(4-methoxyphenyl)triazol-1-yl]-1-phenylethanone

C17H15N3O2 — CID 52941121

IUPAC2-[4-(4-methoxyphenyl)triazol-1-yl]-1-phenylethanone
SMILESCOc1ccc(-c2cn(CC(=O)c3ccccc3)nn2)cc1
InChIInChI=1S/C17H15N3O2/c1-22-15-9-7-13(8-10-15)16-11-20(19-18-16)12-17(21)14-5-3-2-4-6-14/h2-11H,12H2,1H3
InChIKeyKKKDKKGFVAOADY-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.84
Rot. Bonds5

About 2-[4-(4-methoxyphenyl)triazol-1-yl]-1-phenylethanone

2-[4-(4-methoxyphenyl)triazol-1-yl]-1-phenylethanone (PubChem CID 52941121) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)triazol-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)triazol-1-yl]-1-phenylethanone
PubChem CID52941121
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name2-[4-(4-methoxyphenyl)triazol-1-yl]-1-phenylethanone
SMILESCOc1ccc(-c2cn(CC(=O)c3ccccc3)nn2)cc1
InChIInChI=1S/C17H15N3O2/c1-22-15-9-7-13(8-10-15)16-11-20(19-18-16)12-17(21)14-5-3-2-4-6-14/h2-11H,12H2,1H3
InChIKeyKKKDKKGFVAOADY-UHFFFAOYSA-N
XLogP2.84
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1H-1,2,3-triazole
CID 337660
N-hydroxy-7-[4-(4-methoxyphenyl)triazol-1-yl]heptanamide
CID 25068485
2-[[4-(4-Methoxyphenyl)triazol-1-yl]methyl]anthracene-9,10-dione
CID 24789335
4-(4-Methoxyphenyl)-1-(3-phenylmethoxypropyl)triazole
CID 24793538
[4-[[4-(4-Methoxyphenyl)triazol-1-yl]methyl]phenyl]-phenylmethanone
CID 24793586
6-(4-Anisolyl)triazolylhexahydroxamic acid
CID 25068481
N-hydroxy-7-[4-(4-phenoxyphenyl)triazol-1-yl]heptanamide
CID 25068486
1-[4-[[1-[2-(4-Hydroxyphenyl)-2-oxoethyl]-4-triazolyl]methoxy]phenyl]-1-propanone
CID 45480030
4-Hydroxy-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]cyclohexa-2,5-dien-1-one
CID 46211695
3-(1-(3-methoxyphenyl)-1H-tetrazol-5-yl)-1-phenylpropan-1-one
CID 46890308
3-(1-(4-methoxyphenyl)-1H-tetrazol-5-yl)-1-phenylpropan-1-one
CID 46890309
1-(3-methoxyphenyl)-3-(1-phenyl-1H-tetrazol-5-yl)propan-1-one
CID 46890426

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)triazol-1-yl]-1-phenylethanone?
The IUPAC name of 2-[4-(4-methoxyphenyl)triazol-1-yl]-1-phenylethanone (CID 52941121) is 2-[4-(4-methoxyphenyl)triazol-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)triazol-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[4-(4-methoxyphenyl)triazol-1-yl]-1-phenylethanone is COc1ccc(-c2cn(CC(=O)c3ccccc3)nn2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)triazol-1-yl]-1-phenylethanone?
The InChIKey is KKKDKKGFVAOADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-22-15-9-7-13(8-10-15)16-11-20(19-18-16)12-17(21)14-5-3-2-4-6-14/h2-11H,12H2,1H3.
What are the key properties of 2-[4-(4-methoxyphenyl)triazol-1-yl]-1-phenylethanone?
2-[4-(4-methoxyphenyl)triazol-1-yl]-1-phenylethanone has a molecular weight of 293.33 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)triazol-1-yl]-1-phenylethanone is sourced from PubChem (CID 52941121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).