5-[2-(2,5-dimethylphenyl)sulfonylethylsulfanyl]-1-(3-fluorophenyl)tetrazole

C17H17FN4O2S2 — CID 24577904

IUPAC5-[2-(2,5-dimethylphenyl)sulfonylethylsulfanyl]-1-(3-fluorophenyl)tetrazole
SMILESCc1ccc(C)c(S(=O)(=O)CCSc2nnnn2-c2cccc(F)c2)c1
InChIInChI=1S/C17H17FN4O2S2/c1-12-6-7-13(2)16(10-12)26(23,24)9-8-25-17-19-20-21-22(17)15-5-3-4-14(18)11-15/h3-7,10-11H,8-9H2,1-2H3
InChIKeyHYQQFFMEGNIIGE-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.98
Rot. Bonds6

About 5-[2-(2,5-dimethylphenyl)sulfonylethylsulfanyl]-1-(3-fluorophenyl)tetrazole

5-[2-(2,5-dimethylphenyl)sulfonylethylsulfanyl]-1-(3-fluorophenyl)tetrazole (PubChem CID 24577904) has the molecular formula C17H17FN4O2S2 and a molecular weight of 392.48 g/mol. Its IUPAC name is 5-[2-(2,5-dimethylphenyl)sulfonylethylsulfanyl]-1-(3-fluorophenyl)tetrazole.

Molecular Properties

Compound Name5-[2-(2,5-dimethylphenyl)sulfonylethylsulfanyl]-1-(3-fluorophenyl)tetrazole
PubChem CID24577904
Molecular FormulaC17H17FN4O2S2
Molecular Weight392.48 g/mol
Exact Mass392.08
IUPAC Name5-[2-(2,5-dimethylphenyl)sulfonylethylsulfanyl]-1-(3-fluorophenyl)tetrazole
SMILESCc1ccc(C)c(S(=O)(=O)CCSc2nnnn2-c2cccc(F)c2)c1
InChIInChI=1S/C17H17FN4O2S2/c1-12-6-7-13(2)16(10-12)26(23,24)9-8-25-17-19-20-21-22(17)15-5-3-4-14(18)11-15/h3-7,10-11H,8-9H2,1-2H3
InChIKeyHYQQFFMEGNIIGE-UHFFFAOYSA-N
XLogP2.98
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1-(3-methylphenyl)tetrazole
CID 47501801
6-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 7633368
1-(3-fluorophenyl)-5-(3-imidazol-1-ylpropylsulfanyl)tetrazole
CID 75505518
1-(3-chlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]tetrazole
CID 8859943
1-(3-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)tetrazole
CID 7801928
1-(4-bromophenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
CID 7562864
1-(2-chlorophenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
CID 7562916
3-[5-[2-(benzenesulfonyl)ethylsulfanyl]tetrazol-1-yl]-N-prop-1-en-2-ylaniline
CID 18344480
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
CID 21178908
4-cyclopropyl-3-[2-(2,5-dimethylphenyl)sulfonylethylsulfanyl]-5-propan-2-yl-1,2,4-triazole
CID 37253457
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 1449791
2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-propylpropanamide
CID 17407700

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,5-dimethylphenyl)sulfonylethylsulfanyl]-1-(3-fluorophenyl)tetrazole?
The IUPAC name of 5-[2-(2,5-dimethylphenyl)sulfonylethylsulfanyl]-1-(3-fluorophenyl)tetrazole (CID 24577904) is 5-[2-(2,5-dimethylphenyl)sulfonylethylsulfanyl]-1-(3-fluorophenyl)tetrazole.
What is the SMILES notation for 5-[2-(2,5-dimethylphenyl)sulfonylethylsulfanyl]-1-(3-fluorophenyl)tetrazole?
The canonical SMILES for 5-[2-(2,5-dimethylphenyl)sulfonylethylsulfanyl]-1-(3-fluorophenyl)tetrazole is Cc1ccc(C)c(S(=O)(=O)CCSc2nnnn2-c2cccc(F)c2)c1.
What is the InChIKey of 5-[2-(2,5-dimethylphenyl)sulfonylethylsulfanyl]-1-(3-fluorophenyl)tetrazole?
The InChIKey is HYQQFFMEGNIIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2S2/c1-12-6-7-13(2)16(10-12)26(23,24)9-8-25-17-19-20-21-22(17)15-5-3-4-14(18)11-15/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of 5-[2-(2,5-dimethylphenyl)sulfonylethylsulfanyl]-1-(3-fluorophenyl)tetrazole?
5-[2-(2,5-dimethylphenyl)sulfonylethylsulfanyl]-1-(3-fluorophenyl)tetrazole has a molecular weight of 392.48 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,5-dimethylphenyl)sulfonylethylsulfanyl]-1-(3-fluorophenyl)tetrazole is sourced from PubChem (CID 24577904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).