2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine

C22H17F3N4S — CID 4215434

IUPAC2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine
SMILESCc1ccc(-n2c(Sc3ccc(C(F)(F)F)cn3)nnc2-c2ccccc2)cc1C
InChIInChI=1S/C22H17F3N4S/c1-14-8-10-18(12-15(14)2)29-20(16-6-4-3-5-7-16)27-28-21(29)30-19-11-9-17(13-26-19)22(23,24)25/h3-13H,1-2H3
InChIKeyGPJNFACWLWRBMU-UHFFFAOYSA-N
MW426.47 g/mol
LogP6.12
Rot. Bonds4

About 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine

2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine (PubChem CID 4215434) has the molecular formula C22H17F3N4S and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine
PubChem CID4215434
Molecular FormulaC22H17F3N4S
Molecular Weight426.47 g/mol
Exact Mass426.11
IUPAC Name2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine
SMILESCc1ccc(-n2c(Sc3ccc(C(F)(F)F)cn3)nnc2-c2ccccc2)cc1C
InChIInChI=1S/C22H17F3N4S/c1-14-8-10-18(12-15(14)2)29-20(16-6-4-3-5-7-16)27-28-21(29)30-19-11-9-17(13-26-19)22(23,24)25/h3-13H,1-2H3
InChIKeyGPJNFACWLWRBMU-UHFFFAOYSA-N
XLogP6.12
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine (CID 4215434) is 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine is Cc1ccc(-n2c(Sc3ccc(C(F)(F)F)cn3)nnc2-c2ccccc2)cc1C.
What is the InChIKey of 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine?
The InChIKey is GPJNFACWLWRBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4S/c1-14-8-10-18(12-15(14)2)29-20(16-6-4-3-5-7-16)27-28-21(29)30-19-11-9-17(13-26-19)22(23,24)25/h3-13H,1-2H3.
What are the key properties of 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine?
2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine has a molecular weight of 426.47 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 4215434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).