1-(4-fluorophenyl)-4-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one

C17H15FN4OS — CID 2230006

IUPAC1-(4-fluorophenyl)-4-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one
SMILESO=C(CCCSc1nnnn1-c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C17H15FN4OS/c18-14-10-8-13(9-11-14)16(23)7-4-12-24-17-19-20-21-22(17)15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12H2
InChIKeyKLCKKANHVFOZBR-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.56
Rot. Bonds7

About 1-(4-fluorophenyl)-4-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one

1-(4-fluorophenyl)-4-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one (PubChem CID 2230006) has the molecular formula C17H15FN4OS and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one
PubChem CID2230006
Molecular FormulaC17H15FN4OS
Molecular Weight342.40 g/mol
Exact Mass342.10
IUPAC Name1-(4-fluorophenyl)-4-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one
SMILESO=C(CCCSc1nnnn1-c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C17H15FN4OS/c18-14-10-8-13(9-11-14)16(23)7-4-12-24-17-19-20-21-22(17)15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12H2
InChIKeyKLCKKANHVFOZBR-UHFFFAOYSA-N
XLogP3.56
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one (CID 2230006) is 1-(4-fluorophenyl)-4-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one is O=C(CCCSc1nnnn1-c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one?
The InChIKey is KLCKKANHVFOZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4OS/c18-14-10-8-13(9-11-14)16(23)7-4-12-24-17-19-20-21-22(17)15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12H2.
What are the key properties of 1-(4-fluorophenyl)-4-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one?
1-(4-fluorophenyl)-4-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one has a molecular weight of 342.40 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one is sourced from PubChem (CID 2230006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).