1-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole

C10H9F3N4S — CID 6466473

IUPAC1-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole
SMILESCn1nnnc1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H9F3N4S/c1-17-9(14-15-16-17)18-6-7-3-2-4-8(5-7)10(11,12)13/h2-5H,6H2,1H3
InChIKeyAQWBUNHYCQFHEJ-UHFFFAOYSA-N
MW274.27 g/mol
LogP2.52
Rot. Bonds3

About 1-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole

1-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole (PubChem CID 6466473) has the molecular formula C10H9F3N4S and a molecular weight of 274.27 g/mol. Its IUPAC name is 1-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole
PubChem CID6466473
Molecular FormulaC10H9F3N4S
Molecular Weight274.27 g/mol
Exact Mass274.05
IUPAC Name1-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole
SMILESCn1nnnc1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H9F3N4S/c1-17-9(14-15-16-17)18-6-7-3-2-4-8(5-7)10(11,12)13/h2-5H,6H2,1H3
InChIKeyAQWBUNHYCQFHEJ-UHFFFAOYSA-N
XLogP2.52
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole?
The IUPAC name of 1-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole (CID 6466473) is 1-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole.
What is the SMILES notation for 1-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole?
The canonical SMILES for 1-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole is Cn1nnnc1SCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole?
The InChIKey is AQWBUNHYCQFHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4S/c1-17-9(14-15-16-17)18-6-7-3-2-4-8(5-7)10(11,12)13/h2-5H,6H2,1H3.
What are the key properties of 1-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole?
1-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole has a molecular weight of 274.27 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole is sourced from PubChem (CID 6466473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).