3-[1-(2-methylphenyl)tetrazol-5-yl]-1-phenylpropan-1-one

C17H16N4O — CID 46890277

IUPAC3-[1-(2-methylphenyl)tetrazol-5-yl]-1-phenylpropan-1-one
SMILESCc1ccccc1-n1nnnc1CCC(=O)c1ccccc1
InChIInChI=1S/C17H16N4O/c1-13-7-5-6-10-15(13)21-17(18-19-20-21)12-11-16(22)14-8-3-2-4-9-14/h2-10H,11-12H2,1H3
InChIKeyKEQOMCGIGZXATE-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.79
Rot. Bonds5

About 3-[1-(2-methylphenyl)tetrazol-5-yl]-1-phenylpropan-1-one

3-[1-(2-methylphenyl)tetrazol-5-yl]-1-phenylpropan-1-one (PubChem CID 46890277) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-[1-(2-methylphenyl)tetrazol-5-yl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-[1-(2-methylphenyl)tetrazol-5-yl]-1-phenylpropan-1-one
PubChem CID46890277
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name3-[1-(2-methylphenyl)tetrazol-5-yl]-1-phenylpropan-1-one
SMILESCc1ccccc1-n1nnnc1CCC(=O)c1ccccc1
InChIInChI=1S/C17H16N4O/c1-13-7-5-6-10-15(13)21-17(18-19-20-21)12-11-16(22)14-8-3-2-4-9-14/h2-10H,11-12H2,1H3
InChIKeyKEQOMCGIGZXATE-UHFFFAOYSA-N
XLogP2.79
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylphenyl)tetrazol-5-yl]-1-phenylpropan-1-one?
The IUPAC name of 3-[1-(2-methylphenyl)tetrazol-5-yl]-1-phenylpropan-1-one (CID 46890277) is 3-[1-(2-methylphenyl)tetrazol-5-yl]-1-phenylpropan-1-one.
What is the SMILES notation for 3-[1-(2-methylphenyl)tetrazol-5-yl]-1-phenylpropan-1-one?
The canonical SMILES for 3-[1-(2-methylphenyl)tetrazol-5-yl]-1-phenylpropan-1-one is Cc1ccccc1-n1nnnc1CCC(=O)c1ccccc1.
What is the InChIKey of 3-[1-(2-methylphenyl)tetrazol-5-yl]-1-phenylpropan-1-one?
The InChIKey is KEQOMCGIGZXATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c1-13-7-5-6-10-15(13)21-17(18-19-20-21)12-11-16(22)14-8-3-2-4-9-14/h2-10H,11-12H2,1H3.
What are the key properties of 3-[1-(2-methylphenyl)tetrazol-5-yl]-1-phenylpropan-1-one?
3-[1-(2-methylphenyl)tetrazol-5-yl]-1-phenylpropan-1-one has a molecular weight of 292.34 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylphenyl)tetrazol-5-yl]-1-phenylpropan-1-one is sourced from PubChem (CID 46890277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).