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

C18H17N3O2 — CID 46890309

IUPAC3-[3-(4-methoxyphenyl)triazol-4-yl]-1-phenylpropan-1-one
SMILESCOc1ccc(-n2nncc2CCC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H17N3O2/c1-23-17-10-7-15(8-11-17)21-16(13-19-20-21)9-12-18(22)14-5-3-2-4-6-14/h2-8,10-11,13H,9,12H2,1H3
InChIKeyPKNUOLJZSQVFKZ-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.09
Rot. Bonds6

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

3-[3-(4-methoxyphenyl)triazol-4-yl]-1-phenylpropan-1-one (PubChem CID 46890309) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)triazol-4-yl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)triazol-4-yl]-1-phenylpropan-1-one
PubChem CID46890309
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name3-[3-(4-methoxyphenyl)triazol-4-yl]-1-phenylpropan-1-one
SMILESCOc1ccc(-n2nncc2CCC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H17N3O2/c1-23-17-10-7-15(8-11-17)21-16(13-19-20-21)9-12-18(22)14-5-3-2-4-6-14/h2-8,10-11,13H,9,12H2,1H3
InChIKeyPKNUOLJZSQVFKZ-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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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)triazol-4-yl]-1-phenylpropan-1-one?
The IUPAC name of 3-[3-(4-methoxyphenyl)triazol-4-yl]-1-phenylpropan-1-one (CID 46890309) is 3-[3-(4-methoxyphenyl)triazol-4-yl]-1-phenylpropan-1-one.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)triazol-4-yl]-1-phenylpropan-1-one?
The canonical SMILES for 3-[3-(4-methoxyphenyl)triazol-4-yl]-1-phenylpropan-1-one is COc1ccc(-n2nncc2CCC(=O)c2ccccc2)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenyl)triazol-4-yl]-1-phenylpropan-1-one?
The InChIKey is PKNUOLJZSQVFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-23-17-10-7-15(8-11-17)21-16(13-19-20-21)9-12-18(22)14-5-3-2-4-6-14/h2-8,10-11,13H,9,12H2,1H3.
What are the key properties of 3-[3-(4-methoxyphenyl)triazol-4-yl]-1-phenylpropan-1-one?
3-[3-(4-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-(4-methoxyphenyl)triazol-4-yl]-1-phenylpropan-1-one is sourced from PubChem (CID 46890309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).