1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone

C15H11FN4OS — CID 579442

IUPAC1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C15H11FN4OS/c16-12-8-6-11(7-9-12)14(21)10-22-15-17-18-19-20(15)13-4-2-1-3-5-13/h1-9H,10H2
InChIKeySEAATSLGECTGKQ-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.78
Rot. Bonds5

About 1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone

1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone (PubChem CID 579442) has the molecular formula C15H11FN4OS and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
PubChem CID579442
Molecular FormulaC15H11FN4OS
Molecular Weight314.35 g/mol
Exact Mass314.06
IUPAC Name1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C15H11FN4OS/c16-12-8-6-11(7-9-12)14(21)10-22-15-17-18-19-20(15)13-4-2-1-3-5-13/h1-9H,10H2
InChIKeySEAATSLGECTGKQ-UHFFFAOYSA-N
XLogP2.78
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone (CID 579442) is 1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone is O=C(CSc1nnnn1-c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The InChIKey is SEAATSLGECTGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4OS/c16-12-8-6-11(7-9-12)14(21)10-22-15-17-18-19-20(15)13-4-2-1-3-5-13/h1-9H,10H2.
What are the key properties of 1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone has a molecular weight of 314.35 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 579442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).