2-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine

C23H20F3N5 — CID 176556143

IUPAC2-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(CCc2nnc(-c3ccccn3)n2Cc2ccccn2)cc1C(F)(F)F
InChIInChI=1S/C23H20F3N5/c1-16-8-9-17(14-19(16)23(24,25)26)10-11-21-29-30-22(20-7-3-5-13-28-20)31(21)15-18-6-2-4-12-27-18/h2-9,12-14H,10-11,15H2,1H3
InChIKeyMEWSKCCSTMCMKT-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.90
Rot. Bonds6

About 2-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine

2-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 176556143) has the molecular formula C23H20F3N5 and a molecular weight of 423.44 g/mol. Its IUPAC name is 2-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID176556143
Molecular FormulaC23H20F3N5
Molecular Weight423.44 g/mol
Exact Mass423.17
IUPAC Name2-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(CCc2nnc(-c3ccccn3)n2Cc2ccccn2)cc1C(F)(F)F
InChIInChI=1S/C23H20F3N5/c1-16-8-9-17(14-19(16)23(24,25)26)10-11-21-29-30-22(20-7-3-5-13-28-20)31(21)15-18-6-2-4-12-27-18/h2-9,12-14H,10-11,15H2,1H3
InChIKeyMEWSKCCSTMCMKT-UHFFFAOYSA-N
XLogP4.90
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine (CID 176556143) is 2-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine is Cc1ccc(CCc2nnc(-c3ccccn3)n2Cc2ccccn2)cc1C(F)(F)F.
What is the InChIKey of 2-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is MEWSKCCSTMCMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5/c1-16-8-9-17(14-19(16)23(24,25)26)10-11-21-29-30-22(20-7-3-5-13-28-20)31(21)15-18-6-2-4-12-27-18/h2-9,12-14H,10-11,15H2,1H3.
What are the key properties of 2-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
2-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 423.44 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 176556143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).