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

C13H14F3N3S — CID 17453153

IUPAC5-propan-2-yl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
SMILESCC(C)c1nc(SCc2ccccc2C(F)(F)F)n[nH]1
InChIInChI=1S/C13H14F3N3S/c1-8(2)11-17-12(19-18-11)20-7-9-5-3-4-6-10(9)13(14,15)16/h3-6,8H,7H2,1-2H3,(H,17,18,19)
InChIKeyIRJIVFMJSLOQAX-UHFFFAOYSA-N
MW301.34 g/mol
LogP4.24
Rot. Bonds4

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

5-propan-2-yl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 17453153) has the molecular formula C13H14F3N3S and a molecular weight of 301.34 g/mol. Its IUPAC name is 5-propan-2-yl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-propan-2-yl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
PubChem CID17453153
Molecular FormulaC13H14F3N3S
Molecular Weight301.34 g/mol
Exact Mass301.09
IUPAC Name5-propan-2-yl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
SMILESCC(C)c1nc(SCc2ccccc2C(F)(F)F)n[nH]1
InChIInChI=1S/C13H14F3N3S/c1-8(2)11-17-12(19-18-11)20-7-9-5-3-4-6-10(9)13(14,15)16/h3-6,8H,7H2,1-2H3,(H,17,18,19)
InChIKeyIRJIVFMJSLOQAX-UHFFFAOYSA-N
XLogP4.24
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-propan-2-yl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1H-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 5-propan-2-yl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-propan-2-yl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole (CID 17453153) is 5-propan-2-yl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-propan-2-yl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-propan-2-yl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole is CC(C)c1nc(SCc2ccccc2C(F)(F)F)n[nH]1.
What is the InChIKey of 5-propan-2-yl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is IRJIVFMJSLOQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3S/c1-8(2)11-17-12(19-18-11)20-7-9-5-3-4-6-10(9)13(14,15)16/h3-6,8H,7H2,1-2H3,(H,17,18,19).
What are the key properties of 5-propan-2-yl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole?
5-propan-2-yl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 301.34 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 17453153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).