ethyl 3,8-bis(4-methoxyphenyl)-1,6-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate

C33H31N5O4 — CID 139248650

IUPACethyl 3,8-bis(4-methoxyphenyl)-1,6-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate
SMILESCCOC(=O)C1N(c2ccccc2)N=C(c2ccc(OC)cc2)C2N(c3ccccc3)N=C(c3ccc(OC)cc3)N12
InChIInChI=1S/C33H31N5O4/c1-4-42-33(39)32-36-30(24-17-21-28(41-3)22-18-24)35-37(25-11-7-5-8-12-25)31(36)29(23-15-19-27(40-2)20-16-23)34-38(32)26-13-9-6-10-14-26/h5-22,31-32H,4H2,1-3H3
InChIKeyWKZIUPYTHOJQLC-UHFFFAOYSA-N
MW561.64 g/mol
LogP5.33
Rot. Bonds8

About ethyl 3,8-bis(4-methoxyphenyl)-1,6-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate

ethyl 3,8-bis(4-methoxyphenyl)-1,6-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate (PubChem CID 139248650) has the molecular formula C33H31N5O4 and a molecular weight of 561.64 g/mol. Its IUPAC name is ethyl 3,8-bis(4-methoxyphenyl)-1,6-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3,8-bis(4-methoxyphenyl)-1,6-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate
PubChem CID139248650
Molecular FormulaC33H31N5O4
Molecular Weight561.64 g/mol
Exact Mass561.24
IUPAC Nameethyl 3,8-bis(4-methoxyphenyl)-1,6-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate
SMILESCCOC(=O)C1N(c2ccccc2)N=C(c2ccc(OC)cc2)C2N(c3ccccc3)N=C(c3ccc(OC)cc3)N12
InChIInChI=1S/C33H31N5O4/c1-4-42-33(39)32-36-30(24-17-21-28(41-3)22-18-24)35-37(25-11-7-5-8-12-25)31(36)29(23-15-19-27(40-2)20-16-23)34-38(32)26-13-9-6-10-14-26/h5-22,31-32H,4H2,1-3H3
InChIKeyWKZIUPYTHOJQLC-UHFFFAOYSA-N
XLogP5.33
TPSA79.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.64
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 3,8-bis(4-methoxyphenyl)-1,6-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,8-bis(4-methoxyphenyl)-1,6-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate?
The IUPAC name of ethyl 3,8-bis(4-methoxyphenyl)-1,6-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate (CID 139248650) is ethyl 3,8-bis(4-methoxyphenyl)-1,6-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate.
What is the SMILES notation for ethyl 3,8-bis(4-methoxyphenyl)-1,6-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate?
The canonical SMILES for ethyl 3,8-bis(4-methoxyphenyl)-1,6-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate is CCOC(=O)C1N(c2ccccc2)N=C(c2ccc(OC)cc2)C2N(c3ccccc3)N=C(c3ccc(OC)cc3)N12.
What is the InChIKey of ethyl 3,8-bis(4-methoxyphenyl)-1,6-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate?
The InChIKey is WKZIUPYTHOJQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O4/c1-4-42-33(39)32-36-30(24-17-21-28(41-3)22-18-24)35-37(25-11-7-5-8-12-25)31(36)29(23-15-19-27(40-2)20-16-23)34-38(32)26-13-9-6-10-14-26/h5-22,31-32H,4H2,1-3H3.
What are the key properties of ethyl 3,8-bis(4-methoxyphenyl)-1,6-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate?
ethyl 3,8-bis(4-methoxyphenyl)-1,6-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate has a molecular weight of 561.64 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,8-bis(4-methoxyphenyl)-1,6-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate is sourced from PubChem (CID 139248650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).