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

C18H14F6N4O — CID 118903071

IUPAC4-[[5-ethoxy-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)pyridine
SMILESCCOc1nc(-c2ccc(C(F)(F)F)cc2)nn1Cc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C18H14F6N4O/c1-2-29-16-26-15(12-3-5-13(6-4-12)17(19,20)21)27-28(16)10-11-7-8-25-14(9-11)18(22,23)24/h3-9H,2,10H2,1H3
InChIKeyYMHOHZRVDQNZCD-UHFFFAOYSA-N
MW416.33 g/mol
LogP4.82
Rot. Bonds5

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

4-[[5-ethoxy-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)pyridine (PubChem CID 118903071) has the molecular formula C18H14F6N4O and a molecular weight of 416.33 g/mol. Its IUPAC name is 4-[[5-ethoxy-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name4-[[5-ethoxy-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)pyridine
PubChem CID118903071
Molecular FormulaC18H14F6N4O
Molecular Weight416.33 g/mol
Exact Mass416.11
IUPAC Name4-[[5-ethoxy-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)pyridine
SMILESCCOc1nc(-c2ccc(C(F)(F)F)cc2)nn1Cc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C18H14F6N4O/c1-2-29-16-26-15(12-3-5-13(6-4-12)17(19,20)21)27-28(16)10-11-7-8-25-14(9-11)18(22,23)24/h3-9H,2,10H2,1H3
InChIKeyYMHOHZRVDQNZCD-UHFFFAOYSA-N
XLogP4.82
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[5-ethoxy-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)pyridine with MolForge

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Related Compounds

5-ethyl-1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazole-3-carboxylic acid
CID 118005894
2-ethyl-N,N-dimethyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
CID 119071928
6-[(3,4-diethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929989
[2-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanol
CID 141477882
5-[[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)pyridine
CID 167952603
4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-2-(trifluoromethyl)pyridine
CID 90109724
4-ethyl-2-[4-(trifluoromethyl)phenyl]pyridine
CID 145238167
4-[5-[1-[(4-methylphenyl)methoxy]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]pyridine
CID 155965829
6-ethoxy-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-thiol
CID 67562247
5-ethoxy-1-phenyl-3-(trifluoromethyl)pyrazole
CID 121014903
4-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine
CID 141413257
5-methyl-2-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrimidine
CID 12056720

Frequently Asked Questions

What is the IUPAC name of 4-[[5-ethoxy-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)pyridine?
The IUPAC name of 4-[[5-ethoxy-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)pyridine (CID 118903071) is 4-[[5-ethoxy-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 4-[[5-ethoxy-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)pyridine?
The canonical SMILES for 4-[[5-ethoxy-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)pyridine is CCOc1nc(-c2ccc(C(F)(F)F)cc2)nn1Cc1ccnc(C(F)(F)F)c1.
What is the InChIKey of 4-[[5-ethoxy-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)pyridine?
The InChIKey is YMHOHZRVDQNZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6N4O/c1-2-29-16-26-15(12-3-5-13(6-4-12)17(19,20)21)27-28(16)10-11-7-8-25-14(9-11)18(22,23)24/h3-9H,2,10H2,1H3.
What are the key properties of 4-[[5-ethoxy-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)pyridine?
4-[[5-ethoxy-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)pyridine has a molecular weight of 416.33 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-ethoxy-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 118903071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).