1-[3-(difluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one

C9H8F2N4OS — CID 123624062

IUPAC1-[3-(difluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(SC(F)F)c2)c1=O
InChIInChI=1S/C9H8F2N4OS/c1-14-9(16)15(13-12-14)6-3-2-4-7(5-6)17-8(10)11/h2-5,8H,1H3
InChIKeyUNUCYBVICDJZIJ-UHFFFAOYSA-N
MW258.25 g/mol
LogP1.28
Rot. Bonds3

About 1-[3-(difluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one

1-[3-(difluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one (PubChem CID 123624062) has the molecular formula C9H8F2N4OS and a molecular weight of 258.25 g/mol. Its IUPAC name is 1-[3-(difluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-(difluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one
PubChem CID123624062
Molecular FormulaC9H8F2N4OS
Molecular Weight258.25 g/mol
Exact Mass258.04
IUPAC Name1-[3-(difluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(SC(F)F)c2)c1=O
InChIInChI=1S/C9H8F2N4OS/c1-14-9(16)15(13-12-14)6-3-2-4-7(5-6)17-8(10)11/h2-5,8H,1H3
InChIKeyUNUCYBVICDJZIJ-UHFFFAOYSA-N
XLogP1.28
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-(difluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one (CID 123624062) is 1-[3-(difluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-(difluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-(difluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cccc(SC(F)F)c2)c1=O.
What is the InChIKey of 1-[3-(difluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one?
The InChIKey is UNUCYBVICDJZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N4OS/c1-14-9(16)15(13-12-14)6-3-2-4-7(5-6)17-8(10)11/h2-5,8H,1H3.
What are the key properties of 1-[3-(difluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one?
1-[3-(difluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one has a molecular weight of 258.25 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 123624062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).