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

C19H19N5O4 — CID 6498388

IUPAC5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethoxyphenyl)triazole-4-carboxamide
SMILESCCOc1ccccc1NC(=O)c1nnn(-c2ccc3c(c2)OCCO3)c1N
InChIInChI=1S/C19H19N5O4/c1-2-26-14-6-4-3-5-13(14)21-19(25)17-18(20)24(23-22-17)12-7-8-15-16(11-12)28-10-9-27-15/h3-8,11H,2,9-10,20H2,1H3,(H,21,25)
InChIKeyVRFHCHAICCTYJO-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.27
Rot. Bonds5

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

5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethoxyphenyl)triazole-4-carboxamide (PubChem CID 6498388) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethoxyphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethoxyphenyl)triazole-4-carboxamide
PubChem CID6498388
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethoxyphenyl)triazole-4-carboxamide
SMILESCCOc1ccccc1NC(=O)c1nnn(-c2ccc3c(c2)OCCO3)c1N
InChIInChI=1S/C19H19N5O4/c1-2-26-14-6-4-3-5-13(14)21-19(25)17-18(20)24(23-22-17)12-7-8-15-16(11-12)28-10-9-27-15/h3-8,11H,2,9-10,20H2,1H3,(H,21,25)
InChIKeyVRFHCHAICCTYJO-UHFFFAOYSA-N
XLogP2.27
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethoxyphenyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethoxyphenyl)triazole-4-carboxamide (CID 6498388) is 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethoxyphenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethoxyphenyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethoxyphenyl)triazole-4-carboxamide is CCOc1ccccc1NC(=O)c1nnn(-c2ccc3c(c2)OCCO3)c1N.
What is the InChIKey of 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethoxyphenyl)triazole-4-carboxamide?
The InChIKey is VRFHCHAICCTYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-2-26-14-6-4-3-5-13(14)21-19(25)17-18(20)24(23-22-17)12-7-8-15-16(11-12)28-10-9-27-15/h3-8,11H,2,9-10,20H2,1H3,(H,21,25).
What are the key properties of 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethoxyphenyl)triazole-4-carboxamide?
5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethoxyphenyl)triazole-4-carboxamide has a molecular weight of 381.39 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-ethoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 6498388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).