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

C17H14ClN3O — CID 46890280

IUPAC3-[3-(3-chlorophenyl)triazol-4-yl]-1-phenylpropan-1-one
SMILESO=C(CCc1cnnn1-c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C17H14ClN3O/c18-14-7-4-8-15(11-14)21-16(12-19-20-21)9-10-17(22)13-5-2-1-3-6-13/h1-8,11-12H,9-10H2
InChIKeyBPHOFKYNVHFWDS-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.74
Rot. Bonds5

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

3-[3-(3-chlorophenyl)triazol-4-yl]-1-phenylpropan-1-one (PubChem CID 46890280) has the molecular formula C17H14ClN3O and a molecular weight of 311.77 g/mol. Its IUPAC name is 3-[3-(3-chlorophenyl)triazol-4-yl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-[3-(3-chlorophenyl)triazol-4-yl]-1-phenylpropan-1-one
PubChem CID46890280
Molecular FormulaC17H14ClN3O
Molecular Weight311.77 g/mol
Exact Mass311.08
IUPAC Name3-[3-(3-chlorophenyl)triazol-4-yl]-1-phenylpropan-1-one
SMILESO=C(CCc1cnnn1-c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C17H14ClN3O/c18-14-7-4-8-15(11-14)21-16(12-19-20-21)9-10-17(22)13-5-2-1-3-6-13/h1-8,11-12H,9-10H2
InChIKeyBPHOFKYNVHFWDS-UHFFFAOYSA-N
XLogP3.74
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chlorophenyl)triazol-4-yl]-1-phenylpropan-1-one?
The IUPAC name of 3-[3-(3-chlorophenyl)triazol-4-yl]-1-phenylpropan-1-one (CID 46890280) is 3-[3-(3-chlorophenyl)triazol-4-yl]-1-phenylpropan-1-one.
What is the SMILES notation for 3-[3-(3-chlorophenyl)triazol-4-yl]-1-phenylpropan-1-one?
The canonical SMILES for 3-[3-(3-chlorophenyl)triazol-4-yl]-1-phenylpropan-1-one is O=C(CCc1cnnn1-c1cccc(Cl)c1)c1ccccc1.
What is the InChIKey of 3-[3-(3-chlorophenyl)triazol-4-yl]-1-phenylpropan-1-one?
The InChIKey is BPHOFKYNVHFWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O/c18-14-7-4-8-15(11-14)21-16(12-19-20-21)9-10-17(22)13-5-2-1-3-6-13/h1-8,11-12H,9-10H2.
What are the key properties of 3-[3-(3-chlorophenyl)triazol-4-yl]-1-phenylpropan-1-one?
3-[3-(3-chlorophenyl)triazol-4-yl]-1-phenylpropan-1-one has a molecular weight of 311.77 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chlorophenyl)triazol-4-yl]-1-phenylpropan-1-one is sourced from PubChem (CID 46890280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).