1-(3-methylphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]tetrazole

C17H15F3N4OS — CID 60526581

IUPAC1-(3-methylphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]tetrazole
SMILESCc1cccc(-n2nnnc2SCc2ccc(OCC(F)(F)F)cc2)c1
InChIInChI=1S/C17H15F3N4OS/c1-12-3-2-4-14(9-12)24-16(21-22-23-24)26-10-13-5-7-15(8-6-13)25-11-17(18,19)20/h2-9H,10-11H2,1H3
InChIKeyTZIZWBOCQHMVGV-UHFFFAOYSA-N
MW380.40 g/mol
LogP4.20
Rot. Bonds6

About 1-(3-methylphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]tetrazole

1-(3-methylphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]tetrazole (PubChem CID 60526581) has the molecular formula C17H15F3N4OS and a molecular weight of 380.40 g/mol. Its IUPAC name is 1-(3-methylphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-(3-methylphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]tetrazole
PubChem CID60526581
Molecular FormulaC17H15F3N4OS
Molecular Weight380.40 g/mol
Exact Mass380.09
IUPAC Name1-(3-methylphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]tetrazole
SMILESCc1cccc(-n2nnnc2SCc2ccc(OCC(F)(F)F)cc2)c1
InChIInChI=1S/C17H15F3N4OS/c1-12-3-2-4-14(9-12)24-16(21-22-23-24)26-10-13-5-7-15(8-6-13)25-11-17(18,19)20/h2-9H,10-11H2,1H3
InChIKeyTZIZWBOCQHMVGV-UHFFFAOYSA-N
XLogP4.20
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]tetrazole?
The IUPAC name of 1-(3-methylphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]tetrazole (CID 60526581) is 1-(3-methylphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]tetrazole.
What is the SMILES notation for 1-(3-methylphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]tetrazole?
The canonical SMILES for 1-(3-methylphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]tetrazole is Cc1cccc(-n2nnnc2SCc2ccc(OCC(F)(F)F)cc2)c1.
What is the InChIKey of 1-(3-methylphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]tetrazole?
The InChIKey is TZIZWBOCQHMVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4OS/c1-12-3-2-4-14(9-12)24-16(21-22-23-24)26-10-13-5-7-15(8-6-13)25-11-17(18,19)20/h2-9H,10-11H2,1H3.
What are the key properties of 1-(3-methylphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]tetrazole?
1-(3-methylphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]tetrazole has a molecular weight of 380.40 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]tetrazole is sourced from PubChem (CID 60526581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).