ethyl 5-[hydroxy-(6-nitro-1,3-benzodioxol-5-yl)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

C21H20N4O8 — CID 18697779

IUPACethyl 5-[hydroxy-(6-nitro-1,3-benzodioxol-5-yl)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1c(C(O)c2cc3c(cc2[N+](=O)[O-])OCO3)nnn1Cc1ccc(OC)cc1
InChIInChI=1S/C21H20N4O8/c1-3-31-21(27)19-18(22-23-24(19)10-12-4-6-13(30-2)7-5-12)20(26)14-8-16-17(33-11-32-16)9-15(14)25(28)29/h4-9,20,26H,3,10-11H2,1-2H3
InChIKeyNXGRGBOBYYFWNQ-UHFFFAOYSA-N
MW456.41 g/mol
LogP2.23
Rot. Bonds8

About ethyl 5-[hydroxy-(6-nitro-1,3-benzodioxol-5-yl)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

ethyl 5-[hydroxy-(6-nitro-1,3-benzodioxol-5-yl)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (PubChem CID 18697779) has the molecular formula C21H20N4O8 and a molecular weight of 456.41 g/mol. Its IUPAC name is ethyl 5-[hydroxy-(6-nitro-1,3-benzodioxol-5-yl)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[hydroxy-(6-nitro-1,3-benzodioxol-5-yl)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
PubChem CID18697779
Molecular FormulaC21H20N4O8
Molecular Weight456.41 g/mol
Exact Mass456.13
IUPAC Nameethyl 5-[hydroxy-(6-nitro-1,3-benzodioxol-5-yl)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1c(C(O)c2cc3c(cc2[N+](=O)[O-])OCO3)nnn1Cc1ccc(OC)cc1
InChIInChI=1S/C21H20N4O8/c1-3-31-21(27)19-18(22-23-24(19)10-12-4-6-13(30-2)7-5-12)20(26)14-8-16-17(33-11-32-16)9-15(14)25(28)29/h4-9,20,26H,3,10-11H2,1-2H3
InChIKeyNXGRGBOBYYFWNQ-UHFFFAOYSA-N
XLogP2.23
TPSA148.07 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 5-[hydroxy-(6-nitro-1,3-benzodioxol-5-yl)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[hydroxy-(6-nitro-1,3-benzodioxol-5-yl)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-[hydroxy-(6-nitro-1,3-benzodioxol-5-yl)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (CID 18697779) is ethyl 5-[hydroxy-(6-nitro-1,3-benzodioxol-5-yl)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[hydroxy-(6-nitro-1,3-benzodioxol-5-yl)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[hydroxy-(6-nitro-1,3-benzodioxol-5-yl)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is CCOC(=O)c1c(C(O)c2cc3c(cc2[N+](=O)[O-])OCO3)nnn1Cc1ccc(OC)cc1.
What is the InChIKey of ethyl 5-[hydroxy-(6-nitro-1,3-benzodioxol-5-yl)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The InChIKey is NXGRGBOBYYFWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O8/c1-3-31-21(27)19-18(22-23-24(19)10-12-4-6-13(30-2)7-5-12)20(26)14-8-16-17(33-11-32-16)9-15(14)25(28)29/h4-9,20,26H,3,10-11H2,1-2H3.
What are the key properties of ethyl 5-[hydroxy-(6-nitro-1,3-benzodioxol-5-yl)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
ethyl 5-[hydroxy-(6-nitro-1,3-benzodioxol-5-yl)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate has a molecular weight of 456.41 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[hydroxy-(6-nitro-1,3-benzodioxol-5-yl)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 18697779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).