1-(4-fluorophenyl)-3-(1-phenyltetrazol-5-yl)propan-1-one

C16H13FN4O — CID 46890423

IUPAC1-(4-fluorophenyl)-3-(1-phenyltetrazol-5-yl)propan-1-one
SMILESO=C(CCc1nnnn1-c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C16H13FN4O/c17-13-8-6-12(7-9-13)15(22)10-11-16-18-19-20-21(16)14-4-2-1-3-5-14/h1-9H,10-11H2
InChIKeySQDMTZSHSSMTQR-UHFFFAOYSA-N
MW296.31 g/mol
LogP2.62
Rot. Bonds5

About 1-(4-fluorophenyl)-3-(1-phenyltetrazol-5-yl)propan-1-one

1-(4-fluorophenyl)-3-(1-phenyltetrazol-5-yl)propan-1-one (PubChem CID 46890423) has the molecular formula C16H13FN4O and a molecular weight of 296.31 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(1-phenyltetrazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(1-phenyltetrazol-5-yl)propan-1-one
PubChem CID46890423
Molecular FormulaC16H13FN4O
Molecular Weight296.31 g/mol
Exact Mass296.11
IUPAC Name1-(4-fluorophenyl)-3-(1-phenyltetrazol-5-yl)propan-1-one
SMILESO=C(CCc1nnnn1-c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C16H13FN4O/c17-13-8-6-12(7-9-13)15(22)10-11-16-18-19-20-21(16)14-4-2-1-3-5-14/h1-9H,10-11H2
InChIKeySQDMTZSHSSMTQR-UHFFFAOYSA-N
XLogP2.62
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(1-phenyltetrazol-5-yl)propan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-3-(1-phenyltetrazol-5-yl)propan-1-one (CID 46890423) is 1-(4-fluorophenyl)-3-(1-phenyltetrazol-5-yl)propan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(1-phenyltetrazol-5-yl)propan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-(1-phenyltetrazol-5-yl)propan-1-one is O=C(CCc1nnnn1-c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(1-phenyltetrazol-5-yl)propan-1-one?
The InChIKey is SQDMTZSHSSMTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O/c17-13-8-6-12(7-9-13)15(22)10-11-16-18-19-20-21(16)14-4-2-1-3-5-14/h1-9H,10-11H2.
What are the key properties of 1-(4-fluorophenyl)-3-(1-phenyltetrazol-5-yl)propan-1-one?
1-(4-fluorophenyl)-3-(1-phenyltetrazol-5-yl)propan-1-one has a molecular weight of 296.31 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(1-phenyltetrazol-5-yl)propan-1-one is sourced from PubChem (CID 46890423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).