3-[3-(3-methoxyphenyl)triazol-4-yl]-1-phenylpropan-1-one

C18H17N3O2 — CID 46890308

IUPAC3-[3-(3-methoxyphenyl)triazol-4-yl]-1-phenylpropan-1-one
SMILESCOc1cccc(-n2nncc2CCC(=O)c2ccccc2)c1
InChIInChI=1S/C18H17N3O2/c1-23-17-9-5-8-15(12-17)21-16(13-19-20-21)10-11-18(22)14-6-3-2-4-7-14/h2-9,12-13H,10-11H2,1H3
InChIKeyGFCAZESPFOZLAK-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.09
Rot. Bonds6

About 3-[3-(3-methoxyphenyl)triazol-4-yl]-1-phenylpropan-1-one

3-[3-(3-methoxyphenyl)triazol-4-yl]-1-phenylpropan-1-one (PubChem CID 46890308) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[3-(3-methoxyphenyl)triazol-4-yl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-[3-(3-methoxyphenyl)triazol-4-yl]-1-phenylpropan-1-one
PubChem CID46890308
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name3-[3-(3-methoxyphenyl)triazol-4-yl]-1-phenylpropan-1-one
SMILESCOc1cccc(-n2nncc2CCC(=O)c2ccccc2)c1
InChIInChI=1S/C18H17N3O2/c1-23-17-9-5-8-15(12-17)21-16(13-19-20-21)10-11-18(22)14-6-3-2-4-7-14/h2-9,12-13H,10-11H2,1H3
InChIKeyGFCAZESPFOZLAK-UHFFFAOYSA-N
XLogP3.09
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[[4-(4-Methoxyphenyl)triazol-1-yl]methyl]phenyl]-phenylmethanone
CID 24793586
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
N-[4-(5-tert-butyltriazol-1-yl)phenyl]-4-methoxybenzamide
CID 4656417
(2-Methoxyphenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone
CID 71681679
(2-Aminophenyl)-[1-(3-phenoxyphenyl)triazol-4-yl]methanone
CID 71681845
4-(4-(4-Methoxyphenyl)-1h-1,2,3-triazol-1-yl)benzoic acid
CID 58156965
3-(1-(2-methoxyphenyl)-1H-tetrazol-5-yl)-1-phenylpropan-1-one
CID 46890282
N-cyclohexyl-4-methoxy-N-[(1-phenyltriazol-4-yl)methyl]benzamide
CID 56668929
1-(1-Benzyltriazol-4-yl)-2-(4-methoxyphenyl)ethane-1,2-dione
CID 56958509
(E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one
CID 118707705
2-[4-(4-Methoxy-phenyl)-[1,2,3]triazol-1-yl]-1-phenylethanone
CID 46742603

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methoxyphenyl)triazol-4-yl]-1-phenylpropan-1-one?
The IUPAC name of 3-[3-(3-methoxyphenyl)triazol-4-yl]-1-phenylpropan-1-one (CID 46890308) is 3-[3-(3-methoxyphenyl)triazol-4-yl]-1-phenylpropan-1-one.
What is the SMILES notation for 3-[3-(3-methoxyphenyl)triazol-4-yl]-1-phenylpropan-1-one?
The canonical SMILES for 3-[3-(3-methoxyphenyl)triazol-4-yl]-1-phenylpropan-1-one is COc1cccc(-n2nncc2CCC(=O)c2ccccc2)c1.
What is the InChIKey of 3-[3-(3-methoxyphenyl)triazol-4-yl]-1-phenylpropan-1-one?
The InChIKey is GFCAZESPFOZLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-23-17-9-5-8-15(12-17)21-16(13-19-20-21)10-11-18(22)14-6-3-2-4-7-14/h2-9,12-13H,10-11H2,1H3.
What are the key properties of 3-[3-(3-methoxyphenyl)triazol-4-yl]-1-phenylpropan-1-one?
3-[3-(3-methoxyphenyl)triazol-4-yl]-1-phenylpropan-1-one has a molecular weight of 307.35 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methoxyphenyl)triazol-4-yl]-1-phenylpropan-1-one is sourced from PubChem (CID 46890308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).