3-(2,2-dimethoxyethyl)-5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole

C14H16F3N3O2S — CID 1473590

IUPAC3-(2,2-dimethoxyethyl)-5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCOC(Cc1nnc(SC)n1-c1cccc(C(F)(F)F)c1)OC
InChIInChI=1S/C14H16F3N3O2S/c1-21-12(22-2)8-11-18-19-13(23-3)20(11)10-6-4-5-9(7-10)14(15,16)17/h4-7,12H,8H2,1-3H3
InChIKeyPMMPNZCSHXGHFR-UHFFFAOYSA-N
MW347.36 g/mol
LogP3.17
Rot. Bonds6

About 3-(2,2-dimethoxyethyl)-5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole

3-(2,2-dimethoxyethyl)-5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 1473590) has the molecular formula C14H16F3N3O2S and a molecular weight of 347.36 g/mol. Its IUPAC name is 3-(2,2-dimethoxyethyl)-5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,2-dimethoxyethyl)-5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID1473590
Molecular FormulaC14H16F3N3O2S
Molecular Weight347.36 g/mol
Exact Mass347.09
IUPAC Name3-(2,2-dimethoxyethyl)-5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCOC(Cc1nnc(SC)n1-c1cccc(C(F)(F)F)c1)OC
InChIInChI=1S/C14H16F3N3O2S/c1-21-12(22-2)8-11-18-19-13(23-3)20(11)10-6-4-5-9(7-10)14(15,16)17/h4-7,12H,8H2,1-3H3
InChIKeyPMMPNZCSHXGHFR-UHFFFAOYSA-N
XLogP3.17
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-(2,2-dimethoxyethyl)-5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethoxyethyl)-5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-(2,2-dimethoxyethyl)-5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 1473590) is 3-(2,2-dimethoxyethyl)-5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-(2,2-dimethoxyethyl)-5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-(2,2-dimethoxyethyl)-5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole is COC(Cc1nnc(SC)n1-c1cccc(C(F)(F)F)c1)OC.
What is the InChIKey of 3-(2,2-dimethoxyethyl)-5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is PMMPNZCSHXGHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2S/c1-21-12(22-2)8-11-18-19-13(23-3)20(11)10-6-4-5-9(7-10)14(15,16)17/h4-7,12H,8H2,1-3H3.
What are the key properties of 3-(2,2-dimethoxyethyl)-5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-(2,2-dimethoxyethyl)-5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 347.36 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethoxyethyl)-5-methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 1473590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).