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

C18H17N5O3 — CID 6498391

IUPAC5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)triazole-4-carboxamide
SMILESCc1ccccc1NC(=O)c1nnn(-c2ccc3c(c2)OCCO3)c1N
InChIInChI=1S/C18H17N5O3/c1-11-4-2-3-5-13(11)20-18(24)16-17(19)23(22-21-16)12-6-7-14-15(10-12)26-9-8-25-14/h2-7,10H,8-9,19H2,1H3,(H,20,24)
InChIKeySPUNALSPLHTZJQ-UHFFFAOYSA-N
MW351.37 g/mol
LogP2.18
Rot. Bonds3

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

5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)triazole-4-carboxamide (PubChem CID 6498391) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)triazole-4-carboxamide
PubChem CID6498391
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)triazole-4-carboxamide
SMILESCc1ccccc1NC(=O)c1nnn(-c2ccc3c(c2)OCCO3)c1N
InChIInChI=1S/C18H17N5O3/c1-11-4-2-3-5-13(11)20-18(24)16-17(19)23(22-21-16)12-6-7-14-15(10-12)26-9-8-25-14/h2-7,10H,8-9,19H2,1H3,(H,20,24)
InChIKeySPUNALSPLHTZJQ-UHFFFAOYSA-N
XLogP2.18
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.18
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 (3-fluoro-phenyl)-amide
CID 6498393
5-Amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-{[(4-ethoxyphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-4-carboxamide
CID 9551161
5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-triazolecarboxamide
CID 3240166
5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethoxyphenyl)triazole-4-carboxamide
CID 6498388
5-Amino-1-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-1H-[1,2,3]triazole-4-carboxylic acid (2-chloro-phenyl)-amide
CID 6498394
5-amino-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,3-triazole-4-carboxamide
CID 7385919
5-amino-1-[(4-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide
CID 7385966
5-amino-1-[(3-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxamide
CID 7386060
5-amino-1-(2-chlorobenzyl)-N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1H-1,2,3-triazole-4-carboxamide
CID 7386107

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)triazole-4-carboxamide (CID 6498391) is 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)triazole-4-carboxamide is Cc1ccccc1NC(=O)c1nnn(-c2ccc3c(c2)OCCO3)c1N.
What is the InChIKey of 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)triazole-4-carboxamide?
The InChIKey is SPUNALSPLHTZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-11-4-2-3-5-13(11)20-18(24)16-17(19)23(22-21-16)12-6-7-14-15(10-12)26-9-8-25-14/h2-7,10H,8-9,19H2,1H3,(H,20,24).
What are the key properties of 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)triazole-4-carboxamide?
5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)triazole-4-carboxamide has a molecular weight of 351.37 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 7 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-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 6498391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).