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

C13H15FN4O2S2 — CID 47073180

IUPAC1-cyclopropyl-5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]tetrazole
SMILESO=S(=O)(CCCSc1nnnn1C1CC1)c1ccc(F)cc1
InChIInChI=1S/C13H15FN4O2S2/c14-10-2-6-12(7-3-10)22(19,20)9-1-8-21-13-15-16-17-18(13)11-4-5-11/h2-3,6-7,11H,1,4-5,8-9H2
InChIKeyYXHBSEIDXMXLHC-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.10
Rot. Bonds7

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

1-cyclopropyl-5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]tetrazole (PubChem CID 47073180) has the molecular formula C13H15FN4O2S2 and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-cyclopropyl-5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-cyclopropyl-5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]tetrazole
PubChem CID47073180
Molecular FormulaC13H15FN4O2S2
Molecular Weight342.42 g/mol
Exact Mass342.06
IUPAC Name1-cyclopropyl-5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]tetrazole
SMILESO=S(=O)(CCCSc1nnnn1C1CC1)c1ccc(F)cc1
InChIInChI=1S/C13H15FN4O2S2/c14-10-2-6-12(7-3-10)22(19,20)9-1-8-21-13-15-16-17-18(13)11-4-5-11/h2-3,6-7,11H,1,4-5,8-9H2
InChIKeyYXHBSEIDXMXLHC-UHFFFAOYSA-N
XLogP2.10
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.10
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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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]tetrazole?
The IUPAC name of 1-cyclopropyl-5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]tetrazole (CID 47073180) is 1-cyclopropyl-5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]tetrazole.
What is the SMILES notation for 1-cyclopropyl-5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]tetrazole?
The canonical SMILES for 1-cyclopropyl-5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]tetrazole is O=S(=O)(CCCSc1nnnn1C1CC1)c1ccc(F)cc1.
What is the InChIKey of 1-cyclopropyl-5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]tetrazole?
The InChIKey is YXHBSEIDXMXLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2S2/c14-10-2-6-12(7-3-10)22(19,20)9-1-8-21-13-15-16-17-18(13)11-4-5-11/h2-3,6-7,11H,1,4-5,8-9H2.
What are the key properties of 1-cyclopropyl-5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]tetrazole?
1-cyclopropyl-5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]tetrazole has a molecular weight of 342.42 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]tetrazole is sourced from PubChem (CID 47073180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).