5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide

C21H23N5O5 — CID 3240166

IUPAC5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2nnn(-c3ccc4c(c3)OCCO4)c2N)cc1OC
InChIInChI=1S/C21H23N5O5/c1-28-15-5-3-13(11-17(15)29-2)7-8-23-21(27)19-20(22)26(25-24-19)14-4-6-16-18(12-14)31-10-9-30-16/h3-6,11-12H,7-10,22H2,1-2H3,(H,23,27)
InChIKeyGFTDUGFNPKHYDV-UHFFFAOYSA-N
MW425.45 g/mol
LogP1.61
Rot. Bonds7

About 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide

5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide (PubChem CID 3240166) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide
PubChem CID3240166
Molecular FormulaC21H23N5O5
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Name5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2nnn(-c3ccc4c(c3)OCCO4)c2N)cc1OC
InChIInChI=1S/C21H23N5O5/c1-28-15-5-3-13(11-17(15)29-2)7-8-23-21(27)19-20(22)26(25-24-19)14-4-6-16-18(12-14)31-10-9-30-16/h3-6,11-12H,7-10,22H2,1-2H3,(H,23,27)
InChIKeyGFTDUGFNPKHYDV-UHFFFAOYSA-N
XLogP1.61
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-amino-N-(3-methoxyphenyl)-1-phenethyl-triazole-4-carboxamide
CID 5309881
5-Amino-1-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-1H-[1,2,3]triazole-4-carboxylic acid p-tolylamide
CID 6498386
5-Amino-1-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-1H-[1,2,3]triazole-4-carboxylic acid phenylamide
CID 6498387
5-Amino-1-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-1H-[1,2,3]triazole-4-carboxylic acid o-tolylamide
CID 6498391
5-Amino-1-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-1H-[1,2,3]triazole-4-carboxylic acid (3-fluoro-phenyl)-amide
CID 6498393
5-amino-1-{2-[(4-ethoxyphenyl)amino]-2-oxoethyl}-N-(2-methoxybenzyl)-1H-1,2,3-triazole-4-carboxamide
CID 3237012
5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-{2-[(2-methylphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4-carboxamide
CID 3242009
5-Amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-{[(4-ethoxyphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-4-carboxamide
CID 9551161
5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-{2-[(3-fluorophenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4-carboxamide
CID 16195281
5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)-1H-1,2,3-triazole-4-carboxamide
CID 3236349
5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3,5-dimethylphenyl)triazole-4-carboxamide
CID 3236908
5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyphenyl)-4-triazolecarboxamide
CID 3241250

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide (CID 3240166) is 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide is COc1ccc(CCNC(=O)c2nnn(-c3ccc4c(c3)OCCO4)c2N)cc1OC.
What is the InChIKey of 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide?
The InChIKey is GFTDUGFNPKHYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5/c1-28-15-5-3-13(11-17(15)29-2)7-8-23-21(27)19-20(22)26(25-24-19)14-4-6-16-18(12-14)31-10-9-30-16/h3-6,11-12H,7-10,22H2,1-2H3,(H,23,27).
What are the key properties of 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide?
5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide has a molecular weight of 425.45 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 3240166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).