ethyl 5-(4-chlorophenoxy)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazine-6-carboxylate

C19H13ClF3N3O4 — CID 71228347

IUPACethyl 5-(4-chlorophenoxy)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccc(OC(F)(F)F)cc2)nc1Oc1ccc(Cl)cc1
InChIInChI=1S/C19H13ClF3N3O4/c1-2-28-18(27)15-17(29-13-9-5-12(20)6-10-13)24-16(26-25-15)11-3-7-14(8-4-11)30-19(21,22)23/h3-10H,2H2,1H3
InChIKeySPXZIINYXFNSFJ-UHFFFAOYSA-N
MW439.78 g/mol
LogP5.06
Rot. Bonds6

About ethyl 5-(4-chlorophenoxy)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazine-6-carboxylate

ethyl 5-(4-chlorophenoxy)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazine-6-carboxylate (PubChem CID 71228347) has the molecular formula C19H13ClF3N3O4 and a molecular weight of 439.78 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenoxy)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenoxy)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazine-6-carboxylate
PubChem CID71228347
Molecular FormulaC19H13ClF3N3O4
Molecular Weight439.78 g/mol
Exact Mass439.05
IUPAC Nameethyl 5-(4-chlorophenoxy)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccc(OC(F)(F)F)cc2)nc1Oc1ccc(Cl)cc1
InChIInChI=1S/C19H13ClF3N3O4/c1-2-28-18(27)15-17(29-13-9-5-12(20)6-10-13)24-16(26-25-15)11-3-7-14(8-4-11)30-19(21,22)23/h3-10H,2H2,1H3
InChIKeySPXZIINYXFNSFJ-UHFFFAOYSA-N
XLogP5.06
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.78
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(3-chlorophenoxy)-3-phenyl-1,2,4-triazine-6-carboxylate
CID 71228253
ethyl 5-(4-cyanophenoxy)-3-(4-phenylmethoxyphenyl)-1,2,4-triazine-6-carboxylate
CID 71228351
ethyl 5-(4-cyanophenoxy)-3-(2,5-difluorophenyl)-1,2,4-triazine-6-carboxylate
CID 71228243
ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxylate
CID 122477403
ethyl 5-phenoxy-3-thiophen-2-yl-1,2,4-triazine-6-carboxylate
CID 6411671
ethyl 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
CID 123663096
ethyl 7-chloro-4-oxo-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinoline-3-carboxylate
CID 67607696
ethyl 2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxylate
CID 11689277
ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxylate
CID 139453528
ethyl 5-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422024
(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 3021169
ethyl 2-(4-chlorophenoxy)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 122369282

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenoxy)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazine-6-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenoxy)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazine-6-carboxylate (CID 71228347) is ethyl 5-(4-chlorophenoxy)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazine-6-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenoxy)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazine-6-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenoxy)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazine-6-carboxylate is CCOC(=O)c1nnc(-c2ccc(OC(F)(F)F)cc2)nc1Oc1ccc(Cl)cc1.
What is the InChIKey of ethyl 5-(4-chlorophenoxy)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazine-6-carboxylate?
The InChIKey is SPXZIINYXFNSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O4/c1-2-28-18(27)15-17(29-13-9-5-12(20)6-10-13)24-16(26-25-15)11-3-7-14(8-4-11)30-19(21,22)23/h3-10H,2H2,1H3.
What are the key properties of ethyl 5-(4-chlorophenoxy)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazine-6-carboxylate?
ethyl 5-(4-chlorophenoxy)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazine-6-carboxylate has a molecular weight of 439.78 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenoxy)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazine-6-carboxylate is sourced from PubChem (CID 71228347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).