ethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate

C30H39N9O6 — CID 102226572

IUPACethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2c(CC)c(Cn3cc(C(=O)OCC)nn3)c(CC)c(Cn3cc(C(=O)OCC)nn3)c2CC)nn1
InChIInChI=1S/C30H39N9O6/c1-7-19-22(13-37-16-25(31-34-37)28(40)43-10-4)20(8-2)24(15-39-18-27(33-36-39)30(42)45-12-6)21(9-3)23(19)14-38-17-26(32-35-38)29(41)44-11-5/h16-18H,7-15H2,1-6H3
InChIKeyPBESHFRYANOXHP-UHFFFAOYSA-N
MW621.70 g/mol
LogP2.82
Rot. Bonds15

About ethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate

ethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate (PubChem CID 102226572) has the molecular formula C30H39N9O6 and a molecular weight of 621.70 g/mol. Its IUPAC name is ethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate
PubChem CID102226572
Molecular FormulaC30H39N9O6
Molecular Weight621.70 g/mol
Exact Mass621.30
IUPAC Nameethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2c(CC)c(Cn3cc(C(=O)OCC)nn3)c(CC)c(Cn3cc(C(=O)OCC)nn3)c2CC)nn1
InChIInChI=1S/C30H39N9O6/c1-7-19-22(13-37-16-25(31-34-37)28(40)43-10-4)20(8-2)24(15-39-18-27(33-36-39)30(42)45-12-6)21(9-3)23(19)14-38-17-26(32-35-38)29(41)44-11-5/h16-18H,7-15H2,1-6H3
InChIKeyPBESHFRYANOXHP-UHFFFAOYSA-N
XLogP2.82
TPSA171.03 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.70
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate (CID 102226572) is ethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate is CCOC(=O)c1cn(Cc2c(CC)c(Cn3cc(C(=O)OCC)nn3)c(CC)c(Cn3cc(C(=O)OCC)nn3)c2CC)nn1.
What is the InChIKey of ethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate?
The InChIKey is PBESHFRYANOXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N9O6/c1-7-19-22(13-37-16-25(31-34-37)28(40)43-10-4)20(8-2)24(15-39-18-27(33-36-39)30(42)45-12-6)21(9-3)23(19)14-38-17-26(32-35-38)29(41)44-11-5/h16-18H,7-15H2,1-6H3.
What are the key properties of ethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate?
ethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate has a molecular weight of 621.70 g/mol, XLogP of 2.82, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 102226572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).