3-benzylsulfanyl-5-(2-ethyl-5-methylpyrazol-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole

C22H20F3N5S — CID 2744206

IUPAC3-benzylsulfanyl-5-(2-ethyl-5-methylpyrazol-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCCn1nc(C)cc1-c1nnc(SCc2ccccc2)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N5S/c1-3-29-19(12-15(2)28-29)20-26-27-21(31-14-16-8-5-4-6-9-16)30(20)18-11-7-10-17(13-18)22(23,24)25/h4-13H,3,14H2,1-2H3
InChIKeyUYERGGGQNVKLPM-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.77
Rot. Bonds6

About 3-benzylsulfanyl-5-(2-ethyl-5-methylpyrazol-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole

3-benzylsulfanyl-5-(2-ethyl-5-methylpyrazol-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 2744206) has the molecular formula C22H20F3N5S and a molecular weight of 443.50 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-(2-ethyl-5-methylpyrazol-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-5-(2-ethyl-5-methylpyrazol-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID2744206
Molecular FormulaC22H20F3N5S
Molecular Weight443.50 g/mol
Exact Mass443.14
IUPAC Name3-benzylsulfanyl-5-(2-ethyl-5-methylpyrazol-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCCn1nc(C)cc1-c1nnc(SCc2ccccc2)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N5S/c1-3-29-19(12-15(2)28-29)20-26-27-21(31-14-16-8-5-4-6-9-16)30(20)18-11-7-10-17(13-18)22(23,24)25/h4-13H,3,14H2,1-2H3
InChIKeyUYERGGGQNVKLPM-UHFFFAOYSA-N
XLogP5.77
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-benzylsulfanyl-5-(2-ethyl-5-methylpyrazol-3-yl)-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-benzylsulfanyl-5-(2-ethyl-5-methylpyrazol-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-5-(2-ethyl-5-methylpyrazol-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 2744206) is 3-benzylsulfanyl-5-(2-ethyl-5-methylpyrazol-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-5-(2-ethyl-5-methylpyrazol-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-5-(2-ethyl-5-methylpyrazol-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole is CCn1nc(C)cc1-c1nnc(SCc2ccccc2)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-benzylsulfanyl-5-(2-ethyl-5-methylpyrazol-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is UYERGGGQNVKLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5S/c1-3-29-19(12-15(2)28-29)20-26-27-21(31-14-16-8-5-4-6-9-16)30(20)18-11-7-10-17(13-18)22(23,24)25/h4-13H,3,14H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-5-(2-ethyl-5-methylpyrazol-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-benzylsulfanyl-5-(2-ethyl-5-methylpyrazol-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 443.50 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-(2-ethyl-5-methylpyrazol-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 2744206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).