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

C16H13FN4OS — CID 2383388

IUPAC1-(4-fluorophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
SMILESO=C(CCSc1nnnn1-c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C16H13FN4OS/c17-13-8-6-12(7-9-13)15(22)10-11-23-16-18-19-20-21(16)14-4-2-1-3-5-14/h1-9H,10-11H2
InChIKeyPBKMELOKGQSKEQ-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.17
Rot. Bonds6

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

1-(4-fluorophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one (PubChem CID 2383388) has the molecular formula C16H13FN4OS and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
PubChem CID2383388
Molecular FormulaC16H13FN4OS
Molecular Weight328.37 g/mol
Exact Mass328.08
IUPAC Name1-(4-fluorophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
SMILESO=C(CCSc1nnnn1-c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C16H13FN4OS/c17-13-8-6-12(7-9-13)15(22)10-11-23-16-18-19-20-21(16)14-4-2-1-3-5-14/h1-9H,10-11H2
InChIKeyPBKMELOKGQSKEQ-UHFFFAOYSA-N
XLogP3.17
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one (CID 2383388) is 1-(4-fluorophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one is O=C(CCSc1nnnn1-c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one?
The InChIKey is PBKMELOKGQSKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4OS/c17-13-8-6-12(7-9-13)15(22)10-11-23-16-18-19-20-21(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)sulfanylpropan-1-one?
1-(4-fluorophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one has a molecular weight of 328.37 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one is sourced from PubChem (CID 2383388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).