ethyl 1-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]cyclopropane-1-carboxylate

C27H26N6O4 — CID 24829968

IUPACethyl 1-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)c2ccc(-c3cnc4nnc(C5(c6ccc(OC)cc6)CC5)n4n3)cc2)CC1
InChIInChI=1S/C27H26N6O4/c1-3-37-24(35)27(14-15-27)29-22(34)18-6-4-17(5-7-18)21-16-28-25-31-30-23(33(25)32-21)26(12-13-26)19-8-10-20(36-2)11-9-19/h4-11,16H,3,12-15H2,1-2H3,(H,29,34)
InChIKeyQMGQLRDYEWXOPJ-UHFFFAOYSA-N
MW498.54 g/mol
LogP3.10
Rot. Bonds8

About ethyl 1-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]cyclopropane-1-carboxylate

ethyl 1-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]cyclopropane-1-carboxylate (PubChem CID 24829968) has the molecular formula C27H26N6O4 and a molecular weight of 498.54 g/mol. Its IUPAC name is ethyl 1-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]cyclopropane-1-carboxylate
PubChem CID24829968
Molecular FormulaC27H26N6O4
Molecular Weight498.54 g/mol
Exact Mass498.20
IUPAC Nameethyl 1-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)c2ccc(-c3cnc4nnc(C5(c6ccc(OC)cc6)CC5)n4n3)cc2)CC1
InChIInChI=1S/C27H26N6O4/c1-3-37-24(35)27(14-15-27)29-22(34)18-6-4-17(5-7-18)21-16-28-25-31-30-23(33(25)32-21)26(12-13-26)19-8-10-20(36-2)11-9-19/h4-11,16H,3,12-15H2,1-2H3,(H,29,34)
InChIKeyQMGQLRDYEWXOPJ-UHFFFAOYSA-N
XLogP3.10
TPSA120.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]cyclopropane-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]piperidine-1-carboxylate
CID 24829966
1-[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]ethenol
CID 89294199
4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol
CID 135849828
4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]-N'-pyridin-2-ylbenzohydrazide
CID 24830137
6-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine
CID 24830775
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide
CID 24830782
6-(3,4-dichlorophenyl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine;7-(3,4-dichlorophenyl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine
CID 157299226
6-(2,4-difluorophenyl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine
CID 24831094
3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine
CID 59216276
7-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine
CID 24830930
ethyl N-[1-(4-methoxyphenyl)cyclopropyl]carbamate
CID 113091172
6-[1-[6-(4-isocyanophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]cyclopropyl]quinoline
CID 59216341

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]cyclopropane-1-carboxylate (CID 24829968) is ethyl 1-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]cyclopropane-1-carboxylate is CCOC(=O)C1(NC(=O)c2ccc(-c3cnc4nnc(C5(c6ccc(OC)cc6)CC5)n4n3)cc2)CC1.
What is the InChIKey of ethyl 1-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]cyclopropane-1-carboxylate?
The InChIKey is QMGQLRDYEWXOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O4/c1-3-37-24(35)27(14-15-27)29-22(34)18-6-4-17(5-7-18)21-16-28-25-31-30-23(33(25)32-21)26(12-13-26)19-8-10-20(36-2)11-9-19/h4-11,16H,3,12-15H2,1-2H3,(H,29,34).
What are the key properties of ethyl 1-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]cyclopropane-1-carboxylate?
ethyl 1-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]cyclopropane-1-carboxylate has a molecular weight of 498.54 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-[3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzoyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 24829968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).