1-methyl-4-[3-(trifluoromethylsulfanyl)phenyl]tetrazol-5-one

C9H7F3N4OS — CID 123373565

IUPAC1-methyl-4-[3-(trifluoromethylsulfanyl)phenyl]tetrazol-5-one
SMILESCn1nnn(-c2cccc(SC(F)(F)F)c2)c1=O
InChIInChI=1S/C9H7F3N4OS/c1-15-8(17)16(14-13-15)6-3-2-4-7(5-6)18-9(10,11)12/h2-5H,1H3
InChIKeyWUVAQHIUFNQOLY-UHFFFAOYSA-N
MW276.24 g/mol
LogP1.58
Rot. Bonds2

About 1-methyl-4-[3-(trifluoromethylsulfanyl)phenyl]tetrazol-5-one

1-methyl-4-[3-(trifluoromethylsulfanyl)phenyl]tetrazol-5-one (PubChem CID 123373565) has the molecular formula C9H7F3N4OS and a molecular weight of 276.24 g/mol. Its IUPAC name is 1-methyl-4-[3-(trifluoromethylsulfanyl)phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-(trifluoromethylsulfanyl)phenyl]tetrazol-5-one
PubChem CID123373565
Molecular FormulaC9H7F3N4OS
Molecular Weight276.24 g/mol
Exact Mass276.03
IUPAC Name1-methyl-4-[3-(trifluoromethylsulfanyl)phenyl]tetrazol-5-one
SMILESCn1nnn(-c2cccc(SC(F)(F)F)c2)c1=O
InChIInChI=1S/C9H7F3N4OS/c1-15-8(17)16(14-13-15)6-3-2-4-7(5-6)18-9(10,11)12/h2-5H,1H3
InChIKeyWUVAQHIUFNQOLY-UHFFFAOYSA-N
XLogP1.58
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-(trifluoromethylsulfanyl)phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-(trifluoromethylsulfanyl)phenyl]tetrazol-5-one (CID 123373565) is 1-methyl-4-[3-(trifluoromethylsulfanyl)phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-(trifluoromethylsulfanyl)phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-(trifluoromethylsulfanyl)phenyl]tetrazol-5-one is Cn1nnn(-c2cccc(SC(F)(F)F)c2)c1=O.
What is the InChIKey of 1-methyl-4-[3-(trifluoromethylsulfanyl)phenyl]tetrazol-5-one?
The InChIKey is WUVAQHIUFNQOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4OS/c1-15-8(17)16(14-13-15)6-3-2-4-7(5-6)18-9(10,11)12/h2-5H,1H3.
What are the key properties of 1-methyl-4-[3-(trifluoromethylsulfanyl)phenyl]tetrazol-5-one?
1-methyl-4-[3-(trifluoromethylsulfanyl)phenyl]tetrazol-5-one has a molecular weight of 276.24 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-(trifluoromethylsulfanyl)phenyl]tetrazol-5-one is sourced from PubChem (CID 123373565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).