5-amino-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide

C18H17N5O3 — CID 7385919

IUPAC5-amino-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide
SMILESNc1c(C(=O)Nc2ccc3c(c2)OCCO3)nnn1Cc1ccccc1
InChIInChI=1S/C18H17N5O3/c19-17-16(21-22-23(17)11-12-4-2-1-3-5-12)18(24)20-13-6-7-14-15(10-13)26-9-8-25-14/h1-7,10H,8-9,11,19H2,(H,20,24)
InChIKeyGHCKFQLNHAJLSO-UHFFFAOYSA-N
MW351.37 g/mol
LogP1.93
Rot. Bonds4

About 5-amino-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide

5-amino-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide (PubChem CID 7385919) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 5-amino-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide
PubChem CID7385919
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name5-amino-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide
SMILESNc1c(C(=O)Nc2ccc3c(c2)OCCO3)nnn1Cc1ccccc1
InChIInChI=1S/C18H17N5O3/c19-17-16(21-22-23(17)11-12-4-2-1-3-5-12)18(24)20-13-6-7-14-15(10-13)26-9-8-25-14/h1-7,10H,8-9,11,19H2,(H,20,24)
InChIKeyGHCKFQLNHAJLSO-UHFFFAOYSA-N
XLogP1.93
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-N-(2,5-dimethoxyphenyl)-1-(2-phenylethyl)triazole-4-carboxamide
CID 2135896
5-amino-1-{2-[(4-ethoxyphenyl)amino]-2-oxoethyl}-N-(2-methoxybenzyl)-1H-1,2,3-triazole-4-carboxamide
CID 3237012
5-amino-1-{2-[(2-ethoxyphenyl)amino]-2-oxoethyl}-N-(4-methylphenyl)-1H-1,2,3-triazole-4-carboxamide
CID 3237666
5-amino-1-{2-[(3-methoxyphenyl)amino]-2-oxoethyl}-N-phenyl-1H-1,2,3-triazole-4-carboxamide
CID 3241488
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

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide (CID 7385919) is 5-amino-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide is Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)nnn1Cc1ccccc1.
What is the InChIKey of 5-amino-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide?
The InChIKey is GHCKFQLNHAJLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c19-17-16(21-22-23(17)11-12-4-2-1-3-5-12)18(24)20-13-6-7-14-15(10-13)26-9-8-25-14/h1-7,10H,8-9,11,19H2,(H,20,24).
What are the key properties of 5-amino-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide?
5-amino-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide has a molecular weight of 351.37 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide is sourced from PubChem (CID 7385919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).