2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanone

C16H13FN4OS — CID 1383769

IUPAC2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanone
SMILESO=C(CSc1nnnn1Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C16H13FN4OS/c17-14-8-6-13(7-9-14)15(22)11-23-16-18-19-20-21(16)10-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyUBMIPPPWQVXLKZ-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.84
Rot. Bonds6

About 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanone

2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanone (PubChem CID 1383769) has the molecular formula C16H13FN4OS and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanone
PubChem CID1383769
Molecular FormulaC16H13FN4OS
Molecular Weight328.37 g/mol
Exact Mass328.08
IUPAC Name2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanone
SMILESO=C(CSc1nnnn1Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C16H13FN4OS/c17-14-8-6-13(7-9-14)15(22)11-23-16-18-19-20-21(16)10-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyUBMIPPPWQVXLKZ-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-Benzyltetrazol-5-yl)sulfanyl-1-(2-fluorophenyl)ethanone
CID 3231631
2-(1-benzyltetrazol-5-yl)sulfanyl-N-phenacylacetamide
CID 562108
1-(4-Fluorophenyl)-2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]ethanone
CID 755370
2-(1-Butyltetrazol-5-yl)sulfanyl-1-(2-fluorophenyl)ethanone
CID 3212937
1-(4-Fluoro-phenyl)-2-[1-(2-methoxy-ethyl)-1H-tetrazol-5-ylsulfanyl]-ethanone
CID 654764
2-(1-Benzyl-1H-tetrazol-5-ylsulfanyl)-1-phenyl-ethanone
CID 656235
2-(1-Ethyl-1H-tetrazol-5-ylsulfanyl)-1-p-tolyl-ethanone
CID 864274
2-(1-Benzyl-1H-tetrazol-5-ylsulfanyl)-1-(3,4-dimethyl-phenyl)-ethanone
CID 1383770
1-(4-Fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
CID 1452338
2-[(4-Benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 2089255
1-(4-Fluorophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 2383388
1-(4-Fluorophenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one
CID 2446630

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanone (CID 1383769) is 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanone is O=C(CSc1nnnn1Cc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanone?
The InChIKey is UBMIPPPWQVXLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4OS/c17-14-8-6-13(7-9-14)15(22)11-23-16-18-19-20-21(16)10-12-4-2-1-3-5-12/h1-9H,10-11H2.
What are the key properties of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanone?
2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanone has a molecular weight of 328.37 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 1383769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).