5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide

C19H19N5O4 — CID 2135889

IUPAC5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide
SMILESCOc1cccc(Cn2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)c1
InChIInChI=1S/C19H19N5O4/c1-26-14-4-2-3-13(7-14)10-24-18(20)17(22-23-24)19(25)21-9-12-5-6-15-16(8-12)28-11-27-15/h2-8H,9-11,20H2,1H3,(H,21,25)
InChIKeyDWYOYWLQQAZDIW-UHFFFAOYSA-N
MW381.39 g/mol
LogP1.58
Rot. Bonds6

About 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide

5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide (PubChem CID 2135889) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide
PubChem CID2135889
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide
SMILESCOc1cccc(Cn2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)c1
InChIInChI=1S/C19H19N5O4/c1-26-14-4-2-3-13(7-14)10-24-18(20)17(22-23-24)19(25)21-9-12-5-6-15-16(8-12)28-11-27-15/h2-8H,9-11,20H2,1H3,(H,21,25)
InChIKeyDWYOYWLQQAZDIW-UHFFFAOYSA-N
XLogP1.58
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

8-[(1,3-benzodioxol-5-ylmethyl)amino]-7-benzyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 657477
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-(4-fluorobenzyl)-1-(3-methoxybenzyl)-1H-1,2,3-triazole-4-carboxamide
CID 5307817
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
7-Benzo[1,3]dioxol-5-ylmethyl-8-cyclohexylamino-1,3-diethyl-3,7-dihydro-purine-2,6-dione
CID 16038616
1-[1-(4-Fluoro-phenyl)-ethyl]-1H-[1,2,3]triazole-4-carboxylic acid (benzo[1,3]dioxol-5-ylmethyl)-amide
CID 645428
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
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-methylbenzyl)-7-oxo-3,7-dihydro-6H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 3240534
5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyphenyl)-4-triazolecarboxamide
CID 3241250
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)acetamide
CID 3241462

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide (CID 2135889) is 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide is COc1cccc(Cn2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)c1.
What is the InChIKey of 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide?
The InChIKey is DWYOYWLQQAZDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-26-14-4-2-3-13(7-14)10-24-18(20)17(22-23-24)19(25)21-9-12-5-6-15-16(8-12)28-11-27-15/h2-8H,9-11,20H2,1H3,(H,21,25).
What are the key properties of 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide?
5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide has a molecular weight of 381.39 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 2135889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).