1-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone

C12H13FN4OS — CID 1452338

IUPAC1-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
SMILESCC(C)n1nnnc1SCC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H13FN4OS/c1-8(2)17-12(14-15-16-17)19-7-11(18)9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyNGAJFAYGPIYGDK-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.37
Rot. Bonds5

About 1-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone

1-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone (PubChem CID 1452338) has the molecular formula C12H13FN4OS and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
PubChem CID1452338
Molecular FormulaC12H13FN4OS
Molecular Weight280.33 g/mol
Exact Mass280.08
IUPAC Name1-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
SMILESCC(C)n1nnnc1SCC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H13FN4OS/c1-8(2)17-12(14-15-16-17)19-7-11(18)9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyNGAJFAYGPIYGDK-UHFFFAOYSA-N
XLogP2.37
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.37
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-propan-2-yltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone (CID 1452338) is 1-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone is CC(C)n1nnnc1SCC(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone?
The InChIKey is NGAJFAYGPIYGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4OS/c1-8(2)17-12(14-15-16-17)19-7-11(18)9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone?
1-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone has a molecular weight of 280.33 g/mol, XLogP of 2.37, 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-propan-2-yltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 1452338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).