4-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole

C13H14F3N3S — CID 47124470

IUPAC4-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCC(C)n1cnnc1SCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3N3S/c1-9(2)19-8-17-18-12(19)20-7-10-3-5-11(6-4-10)13(14,15)16/h3-6,8-9H,7H2,1-2H3
InChIKeyAIMYBRZDIMYVSM-UHFFFAOYSA-N
MW301.34 g/mol
LogP4.17
Rot. Bonds4

About 4-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole

4-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (PubChem CID 47124470) has the molecular formula C13H14F3N3S and a molecular weight of 301.34 g/mol. Its IUPAC name is 4-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
PubChem CID47124470
Molecular FormulaC13H14F3N3S
Molecular Weight301.34 g/mol
Exact Mass301.09
IUPAC Name4-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCC(C)n1cnnc1SCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3N3S/c1-9(2)19-8-17-18-12(19)20-7-10-3-5-11(6-4-10)13(14,15)16/h3-6,8-9H,7H2,1-2H3
InChIKeyAIMYBRZDIMYVSM-UHFFFAOYSA-N
XLogP4.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-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

Related Compounds

3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 52566711
2-[3-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
CID 65294693
1-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole
CID 47124411
3-tert-butyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 35520319
3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 3812547
4-propan-2-yl-3-prop-2-ynylsulfanyl-1,2,4-triazole
CID 130718828
1-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110883336
1-(4-ethylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 110879453
3-(2-chloroprop-2-enylsulfanyl)-4-propan-2-yl-1,2,4-triazole
CID 47094938
N-[(4-fluorophenyl)methyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 84602700
1-(4-tert-butylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 110879440
8-chloro-3-[(4-propan-2-ylphenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 7870694

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (CID 47124470) is 4-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is CC(C)n1cnnc1SCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is AIMYBRZDIMYVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3S/c1-9(2)19-8-17-18-12(19)20-7-10-3-5-11(6-4-10)13(14,15)16/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 4-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
4-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 301.34 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 47124470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).