ethyl 5-(4-cyanophenoxy)-3-(2,5-difluorophenyl)-1,2,4-triazine-6-carboxylate

C19H12F2N4O3 — CID 71228243

IUPACethyl 5-(4-cyanophenoxy)-3-(2,5-difluorophenyl)-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(-c2cc(F)ccc2F)nc1Oc1ccc(C#N)cc1
InChIInChI=1S/C19H12F2N4O3/c1-2-27-19(26)16-18(28-13-6-3-11(10-22)4-7-13)23-17(25-24-16)14-9-12(20)5-8-15(14)21/h3-9H,2H2,1H3
InChIKeyYLJGVJCZEXAMQO-UHFFFAOYSA-N
MW382.33 g/mol
LogP3.66
Rot. Bonds5

About ethyl 5-(4-cyanophenoxy)-3-(2,5-difluorophenyl)-1,2,4-triazine-6-carboxylate

ethyl 5-(4-cyanophenoxy)-3-(2,5-difluorophenyl)-1,2,4-triazine-6-carboxylate (PubChem CID 71228243) has the molecular formula C19H12F2N4O3 and a molecular weight of 382.33 g/mol. Its IUPAC name is ethyl 5-(4-cyanophenoxy)-3-(2,5-difluorophenyl)-1,2,4-triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-cyanophenoxy)-3-(2,5-difluorophenyl)-1,2,4-triazine-6-carboxylate
PubChem CID71228243
Molecular FormulaC19H12F2N4O3
Molecular Weight382.33 g/mol
Exact Mass382.09
IUPAC Nameethyl 5-(4-cyanophenoxy)-3-(2,5-difluorophenyl)-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(-c2cc(F)ccc2F)nc1Oc1ccc(C#N)cc1
InChIInChI=1S/C19H12F2N4O3/c1-2-27-19(26)16-18(28-13-6-3-11(10-22)4-7-13)23-17(25-24-16)14-9-12(20)5-8-15(14)21/h3-9H,2H2,1H3
InChIKeyYLJGVJCZEXAMQO-UHFFFAOYSA-N
XLogP3.66
TPSA97.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(4-cyanophenoxy)-3-(4-phenylmethoxyphenyl)-1,2,4-triazine-6-carboxylate
CID 71228351
ethyl 5-(4-chlorophenoxy)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazine-6-carboxylate
CID 71228347
ethyl 3-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381416
ethyl 5-phenoxy-3-thiophen-2-yl-1,2,4-triazine-6-carboxylate
CID 6411671
ethyl 2-(4-cyanophenoxy)-6-[4-(trifluoromethoxy)phenoxy]pyridine-3-carboxylate
CID 67605757
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
4-(2,5-difluorophenoxy)benzonitrile
CID 63269334
ethyl 5-[(4-cyanophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate
CID 143398129
ethyl 3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoate
CID 66818619
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481
4-(4-cyano-2-fluorophenoxy)benzamide
CID 43657479
ethyl 5-(4-cyanophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate
CID 143398058

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-cyanophenoxy)-3-(2,5-difluorophenyl)-1,2,4-triazine-6-carboxylate?
The IUPAC name of ethyl 5-(4-cyanophenoxy)-3-(2,5-difluorophenyl)-1,2,4-triazine-6-carboxylate (CID 71228243) is ethyl 5-(4-cyanophenoxy)-3-(2,5-difluorophenyl)-1,2,4-triazine-6-carboxylate.
What is the SMILES notation for ethyl 5-(4-cyanophenoxy)-3-(2,5-difluorophenyl)-1,2,4-triazine-6-carboxylate?
The canonical SMILES for ethyl 5-(4-cyanophenoxy)-3-(2,5-difluorophenyl)-1,2,4-triazine-6-carboxylate is CCOC(=O)c1nnc(-c2cc(F)ccc2F)nc1Oc1ccc(C#N)cc1.
What is the InChIKey of ethyl 5-(4-cyanophenoxy)-3-(2,5-difluorophenyl)-1,2,4-triazine-6-carboxylate?
The InChIKey is YLJGVJCZEXAMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N4O3/c1-2-27-19(26)16-18(28-13-6-3-11(10-22)4-7-13)23-17(25-24-16)14-9-12(20)5-8-15(14)21/h3-9H,2H2,1H3.
What are the key properties of ethyl 5-(4-cyanophenoxy)-3-(2,5-difluorophenyl)-1,2,4-triazine-6-carboxylate?
ethyl 5-(4-cyanophenoxy)-3-(2,5-difluorophenyl)-1,2,4-triazine-6-carboxylate has a molecular weight of 382.33 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-cyanophenoxy)-3-(2,5-difluorophenyl)-1,2,4-triazine-6-carboxylate is sourced from PubChem (CID 71228243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).