2-(4-methylphenyl)-1,6-diphenyl-7-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole

C25H18F3N3 — CID 20578622

IUPAC2-(4-methylphenyl)-1,6-diphenyl-7-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole
SMILESCc1ccc(-c2nn3cc(-c4ccccc4)c(C(F)(F)F)c3n2-c2ccccc2)cc1
InChIInChI=1S/C25H18F3N3/c1-17-12-14-19(15-13-17)23-29-30-16-21(18-8-4-2-5-9-18)22(25(26,27)28)24(30)31(23)20-10-6-3-7-11-20/h2-16H,1H3
InChIKeyNWCBORHIICFDJM-UHFFFAOYSA-N
MW417.43 g/mol
LogP6.79
Rot. Bonds3

About 2-(4-methylphenyl)-1,6-diphenyl-7-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole

2-(4-methylphenyl)-1,6-diphenyl-7-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 20578622) has the molecular formula C25H18F3N3 and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1,6-diphenyl-7-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name2-(4-methylphenyl)-1,6-diphenyl-7-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole
PubChem CID20578622
Molecular FormulaC25H18F3N3
Molecular Weight417.43 g/mol
Exact Mass417.15
IUPAC Name2-(4-methylphenyl)-1,6-diphenyl-7-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole
SMILESCc1ccc(-c2nn3cc(-c4ccccc4)c(C(F)(F)F)c3n2-c2ccccc2)cc1
InChIInChI=1S/C25H18F3N3/c1-17-12-14-19(15-13-17)23-29-30-16-21(18-8-4-2-5-9-18)22(25(26,27)28)24(30)31(23)20-10-6-3-7-11-20/h2-16H,1H3
InChIKeyNWCBORHIICFDJM-UHFFFAOYSA-N
XLogP6.79
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

US10399985, Example 20
CID 118278203
US10399985, Example 19
CID 118278204
US10399985, Example 17
CID 118278237
1-Phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidine
CID 3011471
6-(4-Tert-butylphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 49850210
4-(4-benzyl-5-methyl-4H-1,2,4-triazol-3-yl)-1-phenyl-1H-pyrazol-5-ylamine
CID 1472680
4-[4-(4-fluorobenzyl)-5-methyl-4H-1,2,4-triazol-3-yl]-1-phenyl-1H-pyrazol-5-amine
CID 1472687
2-[4-[4-(2-Fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]phenyl]pyridine
CID 71762326
2-[5-Ethyl-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]-5-phenylpyridine
CID 71762328
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine
CID 168277553
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine
CID 168285856
3-[4-[4-(2-Fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]phenyl]pyridine
CID 22019239

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1,6-diphenyl-7-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of 2-(4-methylphenyl)-1,6-diphenyl-7-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole (CID 20578622) is 2-(4-methylphenyl)-1,6-diphenyl-7-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for 2-(4-methylphenyl)-1,6-diphenyl-7-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for 2-(4-methylphenyl)-1,6-diphenyl-7-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole is Cc1ccc(-c2nn3cc(-c4ccccc4)c(C(F)(F)F)c3n2-c2ccccc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-1,6-diphenyl-7-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is NWCBORHIICFDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3/c1-17-12-14-19(15-13-17)23-29-30-16-21(18-8-4-2-5-9-18)22(25(26,27)28)24(30)31(23)20-10-6-3-7-11-20/h2-16H,1H3.
What are the key properties of 2-(4-methylphenyl)-1,6-diphenyl-7-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole?
2-(4-methylphenyl)-1,6-diphenyl-7-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 417.43 g/mol, XLogP of 6.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1,6-diphenyl-7-(trifluoromethyl)pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 20578622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).