5-[(Z)-2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-3-methyl-1,2-dihydro-1,2,4-triazine

C16H15F3N6O — CID 121257421

IUPAC5-[(Z)-2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-3-methyl-1,2-dihydro-1,2,4-triazine
SMILESCOc1cc(-c2ncn(/C=C\C3=CNNC(C)=N3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H15F3N6O/c1-10-22-13(8-21-23-10)3-4-25-9-20-15(24-25)11-5-12(16(17,18)19)7-14(6-11)26-2/h3-9,21H,1-2H3,(H,22,23)/b4-3-
InChIKeyJEOZHERBQZWUML-ARJAWSKDSA-N
MW364.33 g/mol
LogP2.81
Rot. Bonds4

About 5-[(Z)-2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-3-methyl-1,2-dihydro-1,2,4-triazine

5-[(Z)-2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-3-methyl-1,2-dihydro-1,2,4-triazine (PubChem CID 121257421) has the molecular formula C16H15F3N6O and a molecular weight of 364.33 g/mol. Its IUPAC name is 5-[(Z)-2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-3-methyl-1,2-dihydro-1,2,4-triazine.

Molecular Properties

Compound Name5-[(Z)-2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-3-methyl-1,2-dihydro-1,2,4-triazine
PubChem CID121257421
Molecular FormulaC16H15F3N6O
Molecular Weight364.33 g/mol
Exact Mass364.13
IUPAC Name5-[(Z)-2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-3-methyl-1,2-dihydro-1,2,4-triazine
SMILESCOc1cc(-c2ncn(/C=C\C3=CNNC(C)=N3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H15F3N6O/c1-10-22-13(8-21-23-10)3-4-25-9-20-15(24-25)11-5-12(16(17,18)19)7-14(6-11)26-2/h3-9,21H,1-2H3,(H,22,23)/b4-3-
InChIKeyJEOZHERBQZWUML-ARJAWSKDSA-N
XLogP2.81
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-3-methyl-1,2-dihydro-1,2,4-triazine?
The IUPAC name of 5-[(Z)-2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-3-methyl-1,2-dihydro-1,2,4-triazine (CID 121257421) is 5-[(Z)-2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-3-methyl-1,2-dihydro-1,2,4-triazine.
What is the SMILES notation for 5-[(Z)-2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-3-methyl-1,2-dihydro-1,2,4-triazine?
The canonical SMILES for 5-[(Z)-2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-3-methyl-1,2-dihydro-1,2,4-triazine is COc1cc(-c2ncn(/C=C\C3=CNNC(C)=N3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[(Z)-2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-3-methyl-1,2-dihydro-1,2,4-triazine?
The InChIKey is JEOZHERBQZWUML-ARJAWSKDSA-N. The full InChI is InChI=1S/C16H15F3N6O/c1-10-22-13(8-21-23-10)3-4-25-9-20-15(24-25)11-5-12(16(17,18)19)7-14(6-11)26-2/h3-9,21H,1-2H3,(H,22,23)/b4-3-.
What are the key properties of 5-[(Z)-2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-3-methyl-1,2-dihydro-1,2,4-triazine?
5-[(Z)-2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-3-methyl-1,2-dihydro-1,2,4-triazine has a molecular weight of 364.33 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-3-methyl-1,2-dihydro-1,2,4-triazine is sourced from PubChem (CID 121257421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).