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

C17H15N5O3 — CID 6498387

IUPAC5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyltriazole-4-carboxamide
SMILESNc1c(C(=O)Nc2ccccc2)nnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H15N5O3/c18-16-15(17(23)19-11-4-2-1-3-5-11)20-21-22(16)12-6-7-13-14(10-12)25-9-8-24-13/h1-7,10H,8-9,18H2,(H,19,23)
InChIKeyCSXUGWUFFCQMFS-UHFFFAOYSA-N
MW337.34 g/mol
LogP1.87
Rot. Bonds3

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

5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyltriazole-4-carboxamide (PubChem CID 6498387) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyltriazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyltriazole-4-carboxamide
PubChem CID6498387
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC Name5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyltriazole-4-carboxamide
SMILESNc1c(C(=O)Nc2ccccc2)nnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H15N5O3/c18-16-15(17(23)19-11-4-2-1-3-5-11)20-21-22(16)12-6-7-13-14(10-12)25-9-8-24-13/h1-7,10H,8-9,18H2,(H,19,23)
InChIKeyCSXUGWUFFCQMFS-UHFFFAOYSA-N
XLogP1.87
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-phenyltriazole-4-carboxamide?
The IUPAC name of 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyltriazole-4-carboxamide (CID 6498387) is 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyltriazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyltriazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyltriazole-4-carboxamide is Nc1c(C(=O)Nc2ccccc2)nnn1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyltriazole-4-carboxamide?
The InChIKey is CSXUGWUFFCQMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3/c18-16-15(17(23)19-11-4-2-1-3-5-11)20-21-22(16)12-6-7-13-14(10-12)25-9-8-24-13/h1-7,10H,8-9,18H2,(H,19,23).
What are the key properties of 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyltriazole-4-carboxamide?
5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyltriazole-4-carboxamide has a molecular weight of 337.34 g/mol, XLogP of 1.87, 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-phenyltriazole-4-carboxamide is sourced from PubChem (CID 6498387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).