1-(4-fluorophenyl)-4-(1-naphthalen-1-yltetrazol-5-yl)sulfanylbutan-1-one

C21H17FN4OS — CID 2295273

IUPAC1-(4-fluorophenyl)-4-(1-naphthalen-1-yltetrazol-5-yl)sulfanylbutan-1-one
SMILESO=C(CCCSc1nnnn1-c1cccc2ccccc12)c1ccc(F)cc1
InChIInChI=1S/C21H17FN4OS/c22-17-12-10-16(11-13-17)20(27)9-4-14-28-21-23-24-25-26(21)19-8-3-6-15-5-1-2-7-18(15)19/h1-3,5-8,10-13H,4,9,14H2
InChIKeyGSBIVPBIHYFVTQ-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.71
Rot. Bonds7

About 1-(4-fluorophenyl)-4-(1-naphthalen-1-yltetrazol-5-yl)sulfanylbutan-1-one

1-(4-fluorophenyl)-4-(1-naphthalen-1-yltetrazol-5-yl)sulfanylbutan-1-one (PubChem CID 2295273) has the molecular formula C21H17FN4OS and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-(1-naphthalen-1-yltetrazol-5-yl)sulfanylbutan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(1-naphthalen-1-yltetrazol-5-yl)sulfanylbutan-1-one
PubChem CID2295273
Molecular FormulaC21H17FN4OS
Molecular Weight392.46 g/mol
Exact Mass392.11
IUPAC Name1-(4-fluorophenyl)-4-(1-naphthalen-1-yltetrazol-5-yl)sulfanylbutan-1-one
SMILESO=C(CCCSc1nnnn1-c1cccc2ccccc12)c1ccc(F)cc1
InChIInChI=1S/C21H17FN4OS/c22-17-12-10-16(11-13-17)20(27)9-4-14-28-21-23-24-25-26(21)19-8-3-6-15-5-1-2-7-18(15)19/h1-3,5-8,10-13H,4,9,14H2
InChIKeyGSBIVPBIHYFVTQ-UHFFFAOYSA-N
XLogP4.71
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.71
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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Related Compounds

1-Phenyl-2-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 692687
1-phenyl-1H-tetrazol-5-yl (1E)-2-oxo-N,2-diphenylethanehydrazonothioate
CID 6375113
1-(4-Fluorophenyl)-4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylbutan-1-one
CID 4879689
2-[(1-mesityl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]-1-indanone
CID 2810452
2-({1-[4-(dimethylamino)phenyl]-1H-1,2,3,4-tetraazol-5-yl}thio)indan-1-one
CID 2809803
Tetrazole, 1-phenyl-5-(4-fluorobenzoylmethylthio)-
CID 579442
N-(2-fluorophenyl)-2-[1-(1-naphthyl)tetrazol-5-yl]sulfanyl-acetamide
CID 1116753
1-(4-Fluorophenyl)-2-[[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1345548
4-{[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]methyl}-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1243440
1-(4-Fluorophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 2383388
(2S)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one
CID 177375597
(2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one
CID 177375598

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-(1-naphthalen-1-yltetrazol-5-yl)sulfanylbutan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-(1-naphthalen-1-yltetrazol-5-yl)sulfanylbutan-1-one (CID 2295273) is 1-(4-fluorophenyl)-4-(1-naphthalen-1-yltetrazol-5-yl)sulfanylbutan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-(1-naphthalen-1-yltetrazol-5-yl)sulfanylbutan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-(1-naphthalen-1-yltetrazol-5-yl)sulfanylbutan-1-one is O=C(CCCSc1nnnn1-c1cccc2ccccc12)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-(1-naphthalen-1-yltetrazol-5-yl)sulfanylbutan-1-one?
The InChIKey is GSBIVPBIHYFVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4OS/c22-17-12-10-16(11-13-17)20(27)9-4-14-28-21-23-24-25-26(21)19-8-3-6-15-5-1-2-7-18(15)19/h1-3,5-8,10-13H,4,9,14H2.
What are the key properties of 1-(4-fluorophenyl)-4-(1-naphthalen-1-yltetrazol-5-yl)sulfanylbutan-1-one?
1-(4-fluorophenyl)-4-(1-naphthalen-1-yltetrazol-5-yl)sulfanylbutan-1-one has a molecular weight of 392.46 g/mol, XLogP of 4.71, 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-naphthalen-1-yltetrazol-5-yl)sulfanylbutan-1-one is sourced from PubChem (CID 2295273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).