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

C12H12F3N3S — CID 42633947

IUPAC4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol
SMILESCCc1cc(C)c(S)cc1-n1cnc(C(F)(F)F)n1
InChIInChI=1S/C12H12F3N3S/c1-3-8-4-7(2)10(19)5-9(8)18-6-16-11(17-18)12(13,14)15/h4-6,19H,3H2,1-2H3
InChIKeyMQJMMPUPFSEAQD-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.45
Rot. Bonds2

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

4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol (PubChem CID 42633947) has the molecular formula C12H12F3N3S and a molecular weight of 287.31 g/mol. Its IUPAC name is 4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol.

Molecular Properties

Compound Name4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol
PubChem CID42633947
Molecular FormulaC12H12F3N3S
Molecular Weight287.31 g/mol
Exact Mass287.07
IUPAC Name4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol
SMILESCCc1cc(C)c(S)cc1-n1cnc(C(F)(F)F)n1
InChIInChI=1S/C12H12F3N3S/c1-3-8-4-7(2)10(19)5-9(8)18-6-16-11(17-18)12(13,14)15/h4-6,19H,3H2,1-2H3
InChIKeyMQJMMPUPFSEAQD-UHFFFAOYSA-N
XLogP3.45
TPSA30.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.45
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

4-(2,4-Dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 20322693
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-Fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol
CID 42633759
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
1-(4-Methyl-2-propan-2-ylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 42633948

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol?
The IUPAC name of 4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol (CID 42633947) is 4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol.
What is the SMILES notation for 4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol?
The canonical SMILES for 4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol is CCc1cc(C)c(S)cc1-n1cnc(C(F)(F)F)n1.
What is the InChIKey of 4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol?
The InChIKey is MQJMMPUPFSEAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3S/c1-3-8-4-7(2)10(19)5-9(8)18-6-16-11(17-18)12(13,14)15/h4-6,19H,3H2,1-2H3.
What are the key properties of 4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol?
4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol has a molecular weight of 287.31 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol is sourced from PubChem (CID 42633947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).