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

C18H17F3N4O2 — CID 134807626

IUPAC2-[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]-4-[3-(trifluoromethoxy)phenyl]pyridine
SMILESCOCCn1c(C)nnc1-c1cc(-c2cccc(OC(F)(F)F)c2)ccn1
InChIInChI=1S/C18H17F3N4O2/c1-12-23-24-17(25(12)8-9-26-2)16-11-14(6-7-22-16)13-4-3-5-15(10-13)27-18(19,20)21/h3-7,10-11H,8-9H2,1-2H3
InChIKeyFHNHDBGKQVEVGU-UHFFFAOYSA-N
MW378.35 g/mol
LogP3.86
Rot. Bonds6

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

2-[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]-4-[3-(trifluoromethoxy)phenyl]pyridine (PubChem CID 134807626) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is 2-[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]-4-[3-(trifluoromethoxy)phenyl]pyridine.

Molecular Properties

Compound Name2-[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]-4-[3-(trifluoromethoxy)phenyl]pyridine
PubChem CID134807626
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name2-[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]-4-[3-(trifluoromethoxy)phenyl]pyridine
SMILESCOCCn1c(C)nnc1-c1cc(-c2cccc(OC(F)(F)F)c2)ccn1
InChIInChI=1S/C18H17F3N4O2/c1-12-23-24-17(25(12)8-9-26-2)16-11-14(6-7-22-16)13-4-3-5-15(10-13)27-18(19,20)21/h3-7,10-11H,8-9H2,1-2H3
InChIKeyFHNHDBGKQVEVGU-UHFFFAOYSA-N
XLogP3.86
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]-4-[3-(trifluoromethoxy)phenyl]pyridine?
The IUPAC name of 2-[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]-4-[3-(trifluoromethoxy)phenyl]pyridine (CID 134807626) is 2-[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]-4-[3-(trifluoromethoxy)phenyl]pyridine.
What is the SMILES notation for 2-[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]-4-[3-(trifluoromethoxy)phenyl]pyridine?
The canonical SMILES for 2-[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]-4-[3-(trifluoromethoxy)phenyl]pyridine is COCCn1c(C)nnc1-c1cc(-c2cccc(OC(F)(F)F)c2)ccn1.
What is the InChIKey of 2-[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]-4-[3-(trifluoromethoxy)phenyl]pyridine?
The InChIKey is FHNHDBGKQVEVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c1-12-23-24-17(25(12)8-9-26-2)16-11-14(6-7-22-16)13-4-3-5-15(10-13)27-18(19,20)21/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of 2-[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]-4-[3-(trifluoromethoxy)phenyl]pyridine?
2-[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]-4-[3-(trifluoromethoxy)phenyl]pyridine has a molecular weight of 378.35 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]-4-[3-(trifluoromethoxy)phenyl]pyridine is sourced from PubChem (CID 134807626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).