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

C17H13F3N4O — CID 70564678

IUPAC2-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]pyridine
SMILESCOc1cc(-c2ncn(C=Cc3ccccn3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N4O/c1-25-15-9-12(8-13(10-15)17(18,19)20)16-22-11-24(23-16)7-5-14-4-2-3-6-21-14/h2-11H,1H3
InChIKeyKBEGUKVPRSMZPN-UHFFFAOYSA-N
MW346.31 g/mol
LogP4.00
Rot. Bonds4

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

2-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]pyridine (PubChem CID 70564678) has the molecular formula C17H13F3N4O and a molecular weight of 346.31 g/mol. Its IUPAC name is 2-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]pyridine.

Molecular Properties

Compound Name2-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]pyridine
PubChem CID70564678
Molecular FormulaC17H13F3N4O
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name2-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]pyridine
SMILESCOc1cc(-c2ncn(C=Cc3ccccn3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N4O/c1-25-15-9-12(8-13(10-15)17(18,19)20)16-22-11-24(23-16)7-5-14-4-2-3-6-21-14/h2-11H,1H3
InChIKeyKBEGUKVPRSMZPN-UHFFFAOYSA-N
XLogP4.00
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]pyridine?
The IUPAC name of 2-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]pyridine (CID 70564678) is 2-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]pyridine.
What is the SMILES notation for 2-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]pyridine?
The canonical SMILES for 2-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]pyridine is COc1cc(-c2ncn(C=Cc3ccccn3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]pyridine?
The InChIKey is KBEGUKVPRSMZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O/c1-25-15-9-12(8-13(10-15)17(18,19)20)16-22-11-24(23-16)7-5-14-4-2-3-6-21-14/h2-11H,1H3.
What are the key properties of 2-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]pyridine?
2-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]pyridine has a molecular weight of 346.31 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]pyridine is sourced from PubChem (CID 70564678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).