2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C17H16N6O3S — CID 1242241

IUPAC2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESNn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccccn1
InChIInChI=1S/C17H16N6O3S/c18-23-16(12-3-1-2-6-19-12)21-22-17(23)27-10-15(24)20-11-4-5-13-14(9-11)26-8-7-25-13/h1-6,9H,7-8,10,18H2,(H,20,24)
InChIKeyUVQFONZPVFFFCZ-UHFFFAOYSA-N
MW384.42 g/mol
LogP1.56
Rot. Bonds5

About 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 1242241) has the molecular formula C17H16N6O3S and a molecular weight of 384.42 g/mol. Its IUPAC name is 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID1242241
Molecular FormulaC17H16N6O3S
Molecular Weight384.42 g/mol
Exact Mass384.10
IUPAC Name2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESNn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccccn1
InChIInChI=1S/C17H16N6O3S/c18-23-16(12-3-1-2-6-19-12)21-22-17(23)27-10-15(24)20-11-4-5-13-14(9-11)26-8-7-25-13/h1-6,9H,7-8,10,18H2,(H,20,24)
InChIKeyUVQFONZPVFFFCZ-UHFFFAOYSA-N
XLogP1.56
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 1242241) is 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is Nn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccccn1.
What is the InChIKey of 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is UVQFONZPVFFFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3S/c18-23-16(12-3-1-2-6-19-12)21-22-17(23)27-10-15(24)20-11-4-5-13-14(9-11)26-8-7-25-13/h1-6,9H,7-8,10,18H2,(H,20,24).
What are the key properties of 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 384.42 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 1242241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).