5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1-(3-methylphenyl)tetrazole

C17H17FN4O2S2 — CID 47501801

IUPAC5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1-(3-methylphenyl)tetrazole
SMILESCc1cccc(-n2nnnc2SCCCS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C17H17FN4O2S2/c1-13-4-2-5-15(12-13)22-17(19-20-21-22)25-10-3-11-26(23,24)16-8-6-14(18)7-9-16/h2,4-9,12H,3,10-11H2,1H3
InChIKeyMKJCNSFDVCMYHZ-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.07
Rot. Bonds7

About 5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1-(3-methylphenyl)tetrazole

5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1-(3-methylphenyl)tetrazole (PubChem CID 47501801) has the molecular formula C17H17FN4O2S2 and a molecular weight of 392.48 g/mol. Its IUPAC name is 5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1-(3-methylphenyl)tetrazole.

Molecular Properties

Compound Name5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1-(3-methylphenyl)tetrazole
PubChem CID47501801
Molecular FormulaC17H17FN4O2S2
Molecular Weight392.48 g/mol
Exact Mass392.08
IUPAC Name5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1-(3-methylphenyl)tetrazole
SMILESCc1cccc(-n2nnnc2SCCCS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C17H17FN4O2S2/c1-13-4-2-5-15(12-13)22-17(19-20-21-22)25-10-3-11-26(23,24)16-8-6-14(18)7-9-16/h2,4-9,12H,3,10-11H2,1H3
InChIKeyMKJCNSFDVCMYHZ-UHFFFAOYSA-N
XLogP3.07
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(2,5-dimethylphenyl)sulfonylethylsulfanyl]-1-(3-fluorophenyl)tetrazole
CID 24577904
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
CID 21178908
3-[5-[2-(benzenesulfonyl)ethylsulfanyl]tetrazol-1-yl]-N-prop-1-en-2-ylaniline
CID 18344480
1-(3-chlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]tetrazole
CID 8859943
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2503306
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 853335
5-[3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 16583304
4-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]morpholine
CID 100818649
1-(1H-indol-3-yl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2078186
1-(4-fluorophenyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 35396036
1-(3-fluorophenyl)-5-(3-imidazol-1-ylpropylsulfanyl)tetrazole
CID 75505518
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 24653082

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1-(3-methylphenyl)tetrazole?
The IUPAC name of 5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1-(3-methylphenyl)tetrazole (CID 47501801) is 5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1-(3-methylphenyl)tetrazole.
What is the SMILES notation for 5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1-(3-methylphenyl)tetrazole?
The canonical SMILES for 5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1-(3-methylphenyl)tetrazole is Cc1cccc(-n2nnnc2SCCCS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1-(3-methylphenyl)tetrazole?
The InChIKey is MKJCNSFDVCMYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2S2/c1-13-4-2-5-15(12-13)22-17(19-20-21-22)25-10-3-11-26(23,24)16-8-6-14(18)7-9-16/h2,4-9,12H,3,10-11H2,1H3.
What are the key properties of 5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1-(3-methylphenyl)tetrazole?
5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1-(3-methylphenyl)tetrazole has a molecular weight of 392.48 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1-(3-methylphenyl)tetrazole is sourced from PubChem (CID 47501801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).