ethyl 6-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazine-3-carboxylate

C19H19N3O3 — CID 139248649

IUPACethyl 6-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazine-3-carboxylate
SMILESCCOC(=O)C1N=CC(c2ccc(OC)cc2)=NN1c1ccccc1
InChIInChI=1S/C19H19N3O3/c1-3-25-19(23)18-20-13-17(14-9-11-16(24-2)12-10-14)21-22(18)15-7-5-4-6-8-15/h4-13,18H,3H2,1-2H3
InChIKeyRQBXLCSTXZVCQJ-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.88
Rot. Bonds5

About ethyl 6-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazine-3-carboxylate

ethyl 6-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazine-3-carboxylate (PubChem CID 139248649) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is ethyl 6-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazine-3-carboxylate
PubChem CID139248649
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Nameethyl 6-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazine-3-carboxylate
SMILESCCOC(=O)C1N=CC(c2ccc(OC)cc2)=NN1c1ccccc1
InChIInChI=1S/C19H19N3O3/c1-3-25-19(23)18-20-13-17(14-9-11-16(24-2)12-10-14)21-22(18)15-7-5-4-6-8-15/h4-13,18H,3H2,1-2H3
InChIKeyRQBXLCSTXZVCQJ-UHFFFAOYSA-N
XLogP2.88
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazine-3-carboxylate?
The IUPAC name of ethyl 6-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazine-3-carboxylate (CID 139248649) is ethyl 6-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazine-3-carboxylate.
What is the SMILES notation for ethyl 6-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazine-3-carboxylate?
The canonical SMILES for ethyl 6-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazine-3-carboxylate is CCOC(=O)C1N=CC(c2ccc(OC)cc2)=NN1c1ccccc1.
What is the InChIKey of ethyl 6-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazine-3-carboxylate?
The InChIKey is RQBXLCSTXZVCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-3-25-19(23)18-20-13-17(14-9-11-16(24-2)12-10-14)21-22(18)15-7-5-4-6-8-15/h4-13,18H,3H2,1-2H3.
What are the key properties of ethyl 6-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazine-3-carboxylate?
ethyl 6-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazine-3-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazine-3-carboxylate is sourced from PubChem (CID 139248649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).