5-(1-phenylpropylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole

C12H13F3N4S — CID 60620456

IUPAC5-(1-phenylpropylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole
SMILESCCC(Sc1nnnn1CC(F)(F)F)c1ccccc1
InChIInChI=1S/C12H13F3N4S/c1-2-10(9-6-4-3-5-7-9)20-11-16-17-18-19(11)8-12(13,14)15/h3-7,10H,2,8H2,1H3
InChIKeyOBKWVKBLIPLWJO-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.48
Rot. Bonds5

About 5-(1-phenylpropylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole

5-(1-phenylpropylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole (PubChem CID 60620456) has the molecular formula C12H13F3N4S and a molecular weight of 302.33 g/mol. Its IUPAC name is 5-(1-phenylpropylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole.

Molecular Properties

Compound Name5-(1-phenylpropylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole
PubChem CID60620456
Molecular FormulaC12H13F3N4S
Molecular Weight302.33 g/mol
Exact Mass302.08
IUPAC Name5-(1-phenylpropylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole
SMILESCCC(Sc1nnnn1CC(F)(F)F)c1ccccc1
InChIInChI=1S/C12H13F3N4S/c1-2-10(9-6-4-3-5-7-9)20-11-16-17-18-19(11)8-12(13,14)15/h3-7,10H,2,8H2,1H3
InChIKeyOBKWVKBLIPLWJO-UHFFFAOYSA-N
XLogP3.48
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-phenylpropylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole?
The IUPAC name of 5-(1-phenylpropylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole (CID 60620456) is 5-(1-phenylpropylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole.
What is the SMILES notation for 5-(1-phenylpropylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole?
The canonical SMILES for 5-(1-phenylpropylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole is CCC(Sc1nnnn1CC(F)(F)F)c1ccccc1.
What is the InChIKey of 5-(1-phenylpropylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole?
The InChIKey is OBKWVKBLIPLWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4S/c1-2-10(9-6-4-3-5-7-9)20-11-16-17-18-19(11)8-12(13,14)15/h3-7,10H,2,8H2,1H3.
What are the key properties of 5-(1-phenylpropylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole?
5-(1-phenylpropylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole has a molecular weight of 302.33 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-phenylpropylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole is sourced from PubChem (CID 60620456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).