4-fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol

C10H7F4N3S — CID 42633759

IUPAC4-fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol
SMILESCc1cc(F)c(-n2cnc(C(F)(F)F)n2)cc1S
InChIInChI=1S/C10H7F4N3S/c1-5-2-6(11)7(3-8(5)18)17-4-15-9(16-17)10(12,13)14/h2-4,18H,1H3
InChIKeyNNTPAWTUIQRLLY-UHFFFAOYSA-N
MW277.25 g/mol
LogP3.02
Rot. Bonds1

About 4-fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol

4-fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol (PubChem CID 42633759) has the molecular formula C10H7F4N3S and a molecular weight of 277.25 g/mol. Its IUPAC name is 4-fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol.

Molecular Properties

Compound Name4-fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol
PubChem CID42633759
Molecular FormulaC10H7F4N3S
Molecular Weight277.25 g/mol
Exact Mass277.03
IUPAC Name4-fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol
SMILESCc1cc(F)c(-n2cnc(C(F)(F)F)n2)cc1S
InChIInChI=1S/C10H7F4N3S/c1-5-2-6(11)7(3-8(5)18)17-4-15-9(16-17)10(12,13)14/h2-4,18H,1H3
InChIKeyNNTPAWTUIQRLLY-UHFFFAOYSA-N
XLogP3.02
TPSA30.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 17920085
1-(2-Fluoro-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 42633756
4-Fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
CID 42633757
4-Fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride
CID 42633758
4-Chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol
CID 42633762
1-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 42633763
2,4-dimethyl-5-(3-trifluoromethyl-1H-1,2,4-triazol-1-yl)benzenesulfonyl chloride
CID 42633764
2,4-Dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride
CID 42633942
2,4-dimethyl-5-(3-trifluoromethyl-1H-1,2,4-triazol-1-yl)thiophenol
CID 42633943
1-(2-Ethyl-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 42633944
4-Ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
CID 42633945
4-Ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride
CID 42633946

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol?
The IUPAC name of 4-fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol (CID 42633759) is 4-fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol.
What is the SMILES notation for 4-fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol?
The canonical SMILES for 4-fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol is Cc1cc(F)c(-n2cnc(C(F)(F)F)n2)cc1S.
What is the InChIKey of 4-fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol?
The InChIKey is NNTPAWTUIQRLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F4N3S/c1-5-2-6(11)7(3-8(5)18)17-4-15-9(16-17)10(12,13)14/h2-4,18H,1H3.
What are the key properties of 4-fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol?
4-fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol has a molecular weight of 277.25 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol is sourced from PubChem (CID 42633759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).