1-[4-(trifluoromethylsulfanyl)phenyl]-2,5-dihydrotetrazole-5-carbaldehyde

C9H7F3N4OS — CID 174495003

IUPAC1-[4-(trifluoromethylsulfanyl)phenyl]-2,5-dihydrotetrazole-5-carbaldehyde
SMILESO=CC1N=NNN1c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C9H7F3N4OS/c10-9(11,12)18-7-3-1-6(2-4-7)16-8(5-17)13-14-15-16/h1-5,8H,(H,13,15)
InChIKeyUDVBZCVSXVTEIB-UHFFFAOYSA-N
MW276.24 g/mol
LogP2.52
Rot. Bonds3

About 1-[4-(trifluoromethylsulfanyl)phenyl]-2,5-dihydrotetrazole-5-carbaldehyde

1-[4-(trifluoromethylsulfanyl)phenyl]-2,5-dihydrotetrazole-5-carbaldehyde (PubChem CID 174495003) has the molecular formula C9H7F3N4OS and a molecular weight of 276.24 g/mol. Its IUPAC name is 1-[4-(trifluoromethylsulfanyl)phenyl]-2,5-dihydrotetrazole-5-carbaldehyde.

Molecular Properties

Compound Name1-[4-(trifluoromethylsulfanyl)phenyl]-2,5-dihydrotetrazole-5-carbaldehyde
PubChem CID174495003
Molecular FormulaC9H7F3N4OS
Molecular Weight276.24 g/mol
Exact Mass276.03
IUPAC Name1-[4-(trifluoromethylsulfanyl)phenyl]-2,5-dihydrotetrazole-5-carbaldehyde
SMILESO=CC1N=NNN1c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C9H7F3N4OS/c10-9(11,12)18-7-3-1-6(2-4-7)16-8(5-17)13-14-15-16/h1-5,8H,(H,13,15)
InChIKeyUDVBZCVSXVTEIB-UHFFFAOYSA-N
XLogP2.52
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one
CID 140977118
4-[4-(trifluoromethylsulfanyl)phenyl]piperidine-1-carbaldehyde
CID 175289226
1-(4-bromophenyl)sulfonyl-4-(trifluoromethylsulfanyl)benzene
CID 169337052
4-oxo-5-[4-(trifluoromethylsulfanyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde
CID 170712949
5-methylidene-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
CID 89275021
(E)-2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid
CID 170873008
1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole
CID 175197135
[4-(trifluoromethylsulfanyl)phenyl]methyl formate
CID 87851581
1,2,3,4,5,6-hexakis[4-(trifluoromethylsulfanyl)phenyl]benzene
CID 162534995
5-oxo-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid
CID 168691782
1-(trifluoromethoxysulfanyl)-4-(trifluoromethylsulfanyl)benzene
CID 88702436
4-(chloromethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one
CID 168508919

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethylsulfanyl)phenyl]-2,5-dihydrotetrazole-5-carbaldehyde?
The IUPAC name of 1-[4-(trifluoromethylsulfanyl)phenyl]-2,5-dihydrotetrazole-5-carbaldehyde (CID 174495003) is 1-[4-(trifluoromethylsulfanyl)phenyl]-2,5-dihydrotetrazole-5-carbaldehyde.
What is the SMILES notation for 1-[4-(trifluoromethylsulfanyl)phenyl]-2,5-dihydrotetrazole-5-carbaldehyde?
The canonical SMILES for 1-[4-(trifluoromethylsulfanyl)phenyl]-2,5-dihydrotetrazole-5-carbaldehyde is O=CC1N=NNN1c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 1-[4-(trifluoromethylsulfanyl)phenyl]-2,5-dihydrotetrazole-5-carbaldehyde?
The InChIKey is UDVBZCVSXVTEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4OS/c10-9(11,12)18-7-3-1-6(2-4-7)16-8(5-17)13-14-15-16/h1-5,8H,(H,13,15).
What are the key properties of 1-[4-(trifluoromethylsulfanyl)phenyl]-2,5-dihydrotetrazole-5-carbaldehyde?
1-[4-(trifluoromethylsulfanyl)phenyl]-2,5-dihydrotetrazole-5-carbaldehyde has a molecular weight of 276.24 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethylsulfanyl)phenyl]-2,5-dihydrotetrazole-5-carbaldehyde is sourced from PubChem (CID 174495003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).