ethyl 3-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)-5-phenyltriazole-4-carboxylate

C19H21N7O4 — CID 1260743

IUPACethyl 3-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)-5-phenyltriazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nnn1-c1nc(OC)nc(N2CCOCC2)n1
InChIInChI=1S/C19H21N7O4/c1-3-30-16(27)15-14(13-7-5-4-6-8-13)23-24-26(15)18-20-17(21-19(22-18)28-2)25-9-11-29-12-10-25/h4-8H,3,9-12H2,1-2H3
InChIKeyIRJOBXRYLBNAKM-UHFFFAOYSA-N
MW411.42 g/mol
LogP1.14
Rot. Bonds6

About ethyl 3-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)-5-phenyltriazole-4-carboxylate

ethyl 3-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)-5-phenyltriazole-4-carboxylate (PubChem CID 1260743) has the molecular formula C19H21N7O4 and a molecular weight of 411.42 g/mol. Its IUPAC name is ethyl 3-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)-5-phenyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)-5-phenyltriazole-4-carboxylate
PubChem CID1260743
Molecular FormulaC19H21N7O4
Molecular Weight411.42 g/mol
Exact Mass411.17
IUPAC Nameethyl 3-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)-5-phenyltriazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nnn1-c1nc(OC)nc(N2CCOCC2)n1
InChIInChI=1S/C19H21N7O4/c1-3-30-16(27)15-14(13-7-5-4-6-8-13)23-24-26(15)18-20-17(21-19(22-18)28-2)25-9-11-29-12-10-25/h4-8H,3,9-12H2,1-2H3
InChIKeyIRJOBXRYLBNAKM-UHFFFAOYSA-N
XLogP1.14
TPSA117.38 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.42
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)-5-phenyltriazole-4-carboxylate?
The IUPAC name of ethyl 3-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)-5-phenyltriazole-4-carboxylate (CID 1260743) is ethyl 3-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)-5-phenyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)-5-phenyltriazole-4-carboxylate?
The canonical SMILES for ethyl 3-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)-5-phenyltriazole-4-carboxylate is CCOC(=O)c1c(-c2ccccc2)nnn1-c1nc(OC)nc(N2CCOCC2)n1.
What is the InChIKey of ethyl 3-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)-5-phenyltriazole-4-carboxylate?
The InChIKey is IRJOBXRYLBNAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O4/c1-3-30-16(27)15-14(13-7-5-4-6-8-13)23-24-26(15)18-20-17(21-19(22-18)28-2)25-9-11-29-12-10-25/h4-8H,3,9-12H2,1-2H3.
What are the key properties of ethyl 3-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)-5-phenyltriazole-4-carboxylate?
ethyl 3-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)-5-phenyltriazole-4-carboxylate has a molecular weight of 411.42 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)-5-phenyltriazole-4-carboxylate is sourced from PubChem (CID 1260743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).