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

C16H13F3N6O — CID 70814875

IUPAC5-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-3-methyl-1,2,4-triazine
SMILESCOc1cc(-c2ncn(C=Cc3cnnc(C)n3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N6O/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/h3-9H,1-2H3
InChIKeyGPJCUPYTOFTJGA-UHFFFAOYSA-N
MW362.32 g/mol
LogP3.09
Rot. Bonds4

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

5-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-3-methyl-1,2,4-triazine (PubChem CID 70814875) has the molecular formula C16H13F3N6O and a molecular weight of 362.32 g/mol. Its IUPAC name is 5-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-3-methyl-1,2,4-triazine.

Molecular Properties

Compound Name5-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-3-methyl-1,2,4-triazine
PubChem CID70814875
Molecular FormulaC16H13F3N6O
Molecular Weight362.32 g/mol
Exact Mass362.11
IUPAC Name5-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-3-methyl-1,2,4-triazine
SMILESCOc1cc(-c2ncn(C=Cc3cnnc(C)n3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N6O/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/h3-9H,1-2H3
InChIKeyGPJCUPYTOFTJGA-UHFFFAOYSA-N
XLogP3.09
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.32
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-3-methyl-1,2,4-triazine with MolForge

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Related Compounds

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
2-fluoropropan-2-yl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503748
propan-2-yl (Z)-3-[3-[3-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503789
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;ethane
CID 166138058
tert-butyl 4-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]piperazine-1-carboxylate
CID 129136164
2-[2-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
CID 70814861
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 123351854
3-[1-[(Z)-2-(1,2-oxazol-3-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde
CID 137482094
2-cyclopentyl-5-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
CID 121257246
propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386131
(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 122518087
propan-2-yl 2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate
CID 86294538

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-3-methyl-1,2,4-triazine?
The IUPAC name of 5-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-3-methyl-1,2,4-triazine (CID 70814875) is 5-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-3-methyl-1,2,4-triazine.
What is the SMILES notation for 5-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-3-methyl-1,2,4-triazine?
The canonical SMILES for 5-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-3-methyl-1,2,4-triazine is COc1cc(-c2ncn(C=Cc3cnnc(C)n3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-3-methyl-1,2,4-triazine?
The InChIKey is GPJCUPYTOFTJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N6O/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/h3-9H,1-2H3.
What are the key properties of 5-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-3-methyl-1,2,4-triazine?
5-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-3-methyl-1,2,4-triazine has a molecular weight of 362.32 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-3-methyl-1,2,4-triazine is sourced from PubChem (CID 70814875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).