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

C8H5F3N4OS — CID 137153115

IUPAC4-[3-(trifluoromethylsulfanyl)phenyl]-1H-tetrazol-5-one
SMILESO=c1[nH]nnn1-c1cccc(SC(F)(F)F)c1
InChIInChI=1S/C8H5F3N4OS/c9-8(10,11)17-6-3-1-2-5(4-6)15-7(16)12-13-14-15/h1-4H,(H,12,14,16)
InChIKeyWXFSKKIOLTUFAY-UHFFFAOYSA-N
MW262.22 g/mol
LogP1.57
Rot. Bonds2

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

4-[3-(trifluoromethylsulfanyl)phenyl]-1H-tetrazol-5-one (PubChem CID 137153115) has the molecular formula C8H5F3N4OS and a molecular weight of 262.22 g/mol. Its IUPAC name is 4-[3-(trifluoromethylsulfanyl)phenyl]-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-[3-(trifluoromethylsulfanyl)phenyl]-1H-tetrazol-5-one
PubChem CID137153115
Molecular FormulaC8H5F3N4OS
Molecular Weight262.22 g/mol
Exact Mass262.01
IUPAC Name4-[3-(trifluoromethylsulfanyl)phenyl]-1H-tetrazol-5-one
SMILESO=c1[nH]nnn1-c1cccc(SC(F)(F)F)c1
InChIInChI=1S/C8H5F3N4OS/c9-8(10,11)17-6-3-1-2-5(4-6)15-7(16)12-13-14-15/h1-4H,(H,12,14,16)
InChIKeyWXFSKKIOLTUFAY-UHFFFAOYSA-N
XLogP1.57
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-(trifluoromethylsulfanyl)phenyl]-1H-tetrazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Amino-1-[3-[chloro(difluoro)methyl]sulfanylphenyl]-3,3-dimethylurea
CID 20519915
[3-(Trifluoromethylcarbamoylamino)phenyl] thiocyanate
CID 54297676
[3-(Trifluoromethylsulfanyl)phenyl]urea
CID 69375069
[3-(Trifluoromethylsulfinyl)phenyl]urea
CID 91187856
1-[3-(Fluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one
CID 123210850
1-Methyl-4-[3-(trifluoromethylsulfanyl)phenyl]tetrazol-5-one
CID 123373565
1-[3-(Difluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one
CID 123624062
1-[3-(Fluoromethylsulfanyl)-2-iodophenyl]-4-methyltetrazol-5-one
CID 126575998
1-[3-(Difluoromethylsulfanyl)-2-iodophenyl]-4-methyltetrazol-5-one
CID 126576183
1-[2-Iodo-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one
CID 126579450
4-[4-(trifluoromethylsulfanyl)phenyl]-1H-tetrazol-5-one
CID 136029830
4-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-1H-tetrazol-5-one
CID 136076814

Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethylsulfanyl)phenyl]-1H-tetrazol-5-one?
The IUPAC name of 4-[3-(trifluoromethylsulfanyl)phenyl]-1H-tetrazol-5-one (CID 137153115) is 4-[3-(trifluoromethylsulfanyl)phenyl]-1H-tetrazol-5-one.
What is the SMILES notation for 4-[3-(trifluoromethylsulfanyl)phenyl]-1H-tetrazol-5-one?
The canonical SMILES for 4-[3-(trifluoromethylsulfanyl)phenyl]-1H-tetrazol-5-one is O=c1[nH]nnn1-c1cccc(SC(F)(F)F)c1.
What is the InChIKey of 4-[3-(trifluoromethylsulfanyl)phenyl]-1H-tetrazol-5-one?
The InChIKey is WXFSKKIOLTUFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N4OS/c9-8(10,11)17-6-3-1-2-5(4-6)15-7(16)12-13-14-15/h1-4H,(H,12,14,16).
What are the key properties of 4-[3-(trifluoromethylsulfanyl)phenyl]-1H-tetrazol-5-one?
4-[3-(trifluoromethylsulfanyl)phenyl]-1H-tetrazol-5-one has a molecular weight of 262.22 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethylsulfanyl)phenyl]-1H-tetrazol-5-one is sourced from PubChem (CID 137153115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).