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

C33H31N5O4 — CID 139248665

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

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

ethyl 1,6-bis(4-methoxyphenyl)-3,8-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate (PubChem CID 139248665) has the molecular formula C33H31N5O4 and a molecular weight of 561.64 g/mol. Its IUPAC name is ethyl 1,6-bis(4-methoxyphenyl)-3,8-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,6-bis(4-methoxyphenyl)-3,8-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate
PubChem CID139248665
Molecular FormulaC33H31N5O4
Molecular Weight561.64 g/mol
Exact Mass561.24
IUPAC Nameethyl 1,6-bis(4-methoxyphenyl)-3,8-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate
SMILESCCOC(=O)C1N(c2ccc(OC)cc2)N=C(c2ccccc2)C2N(c3ccc(OC)cc3)N=C(c3ccccc3)N12
InChIInChI=1S/C33H31N5O4/c1-4-42-33(39)32-36-30(24-13-9-6-10-14-24)35-37(25-15-19-27(40-2)20-16-25)31(36)29(23-11-7-5-8-12-23)34-38(32)26-17-21-28(41-3)22-18-26/h5-22,31-32H,4H2,1-3H3
InChIKeyZNEBZNALJJUPTP-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 1,6-bis(4-methoxyphenyl)-3,8-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate with MolForge

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Related Compounds

1-{5-[2-(benzyloxy)phenyl]-4-[4-(morpholin-4-yl)phenyl]-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl}ethanone
CID 4445448
1-[4-(4-Methoxyphenyl)-1-(4-methylphenyl)-5-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl]ethanone
CID 628075
1-[5-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl]ethanone
CID 5253997
(8aR)-6-(4-methoxyphenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine
CID 14868171
(R,E)-methyl 6-(1-methoxy-1-oxopropan-2-ylidene)-7-(4-methoxyphenyl)-1,3,4-triphenyl-8-propyl-1,2,4,7-tetraazaspiro(4.4)nona-2,8-diene-9-carboxylate
CID 139190221
methyl (2Z)-2-[(8aR)-6-(4-methoxyphenyl)-2-oxo-8,8a-diphenyl-5H-[1,3]oxazolo[3,2-d][1,2,4]triazin-3-ylidene]acetate
CID 139228392
ethyl 6-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazine-3-carboxylate
CID 139248649
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
ethyl 2-[3-[N-anilino-C-(4-methoxyphenyl)carbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]acetate
CID 139248664
(3S)-3-methoxy-2,4-bis(4-methoxyphenyl)-5-phenyl-3H-1,2,4-triazole
CID 168334463
ethyl (11R)-15-(2-fluorophenyl)-11-(3-methoxyphenyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-13-carboxylate
CID 1817454
ethyl (11S)-15-(2-fluorophenyl)-11-(3-methoxyphenyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-13-carboxylate
CID 1817455

Frequently Asked Questions

What is the IUPAC name of ethyl 1,6-bis(4-methoxyphenyl)-3,8-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate?
The IUPAC name of ethyl 1,6-bis(4-methoxyphenyl)-3,8-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate (CID 139248665) is ethyl 1,6-bis(4-methoxyphenyl)-3,8-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate.
What is the SMILES notation for ethyl 1,6-bis(4-methoxyphenyl)-3,8-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate?
The canonical SMILES for ethyl 1,6-bis(4-methoxyphenyl)-3,8-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate is CCOC(=O)C1N(c2ccc(OC)cc2)N=C(c2ccccc2)C2N(c3ccc(OC)cc3)N=C(c3ccccc3)N12.
What is the InChIKey of ethyl 1,6-bis(4-methoxyphenyl)-3,8-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate?
The InChIKey is ZNEBZNALJJUPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O4/c1-4-42-33(39)32-36-30(24-13-9-6-10-14-24)35-37(25-15-19-27(40-2)20-16-25)31(36)29(23-11-7-5-8-12-23)34-38(32)26-17-21-28(41-3)22-18-26/h5-22,31-32H,4H2,1-3H3.
What are the key properties of ethyl 1,6-bis(4-methoxyphenyl)-3,8-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate?
ethyl 1,6-bis(4-methoxyphenyl)-3,8-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 1,6-bis(4-methoxyphenyl)-3,8-diphenyl-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate is sourced from PubChem (CID 139248665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).