7-methyl-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C17H16N6O3 — CID 90648201

IUPAC7-methyl-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cc2c(cc1C(=O)NCc1nc(-c3cnccn3)n[nH]1)OCCO2
InChIInChI=1S/C17H16N6O3/c1-10-6-13-14(26-5-4-25-13)7-11(10)17(24)20-9-15-21-16(23-22-15)12-8-18-2-3-19-12/h2-3,6-8H,4-5,9H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyQEUGBFSVELCKLV-UHFFFAOYSA-N
MW352.35 g/mol
LogP1.27
Rot. Bonds4

About 7-methyl-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

7-methyl-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 90648201) has the molecular formula C17H16N6O3 and a molecular weight of 352.35 g/mol. Its IUPAC name is 7-methyl-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound Name7-methyl-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID90648201
Molecular FormulaC17H16N6O3
Molecular Weight352.35 g/mol
Exact Mass352.13
IUPAC Name7-methyl-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cc2c(cc1C(=O)NCc1nc(-c3cnccn3)n[nH]1)OCCO2
InChIInChI=1S/C17H16N6O3/c1-10-6-13-14(26-5-4-25-13)7-11(10)17(24)20-9-15-21-16(23-22-15)12-8-18-2-3-19-12/h2-3,6-8H,4-5,9H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyQEUGBFSVELCKLV-UHFFFAOYSA-N
XLogP1.27
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of 7-methyl-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 90648201) is 7-methyl-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for 7-methyl-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for 7-methyl-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1cc2c(cc1C(=O)NCc1nc(-c3cnccn3)n[nH]1)OCCO2.
What is the InChIKey of 7-methyl-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is QEUGBFSVELCKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3/c1-10-6-13-14(26-5-4-25-13)7-11(10)17(24)20-9-15-21-16(23-22-15)12-8-18-2-3-19-12/h2-3,6-8H,4-5,9H2,1H3,(H,20,24)(H,21,22,23).
What are the key properties of 7-methyl-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
7-methyl-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 352.35 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 90648201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).