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

C14H16N6O4S — CID 2603845

IUPAC2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
SMILESCc1nnc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)n1N
InChIInChI=1S/C14H16N6O4S/c1-8-18-19-14(20(8)15)25-7-12(21)17-13(22)16-9-2-3-10-11(6-9)24-5-4-23-10/h2-3,6H,4-5,7,15H2,1H3,(H2,16,17,21,22)
InChIKeyUWZUACOPCZSIEN-UHFFFAOYSA-N
MW364.39 g/mol
LogP0.51
Rot. Bonds4

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

2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide (PubChem CID 2603845) has the molecular formula C14H16N6O4S and a molecular weight of 364.39 g/mol. Its IUPAC name is 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
PubChem CID2603845
Molecular FormulaC14H16N6O4S
Molecular Weight364.39 g/mol
Exact Mass364.10
IUPAC Name2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
SMILESCc1nnc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)n1N
InChIInChI=1S/C14H16N6O4S/c1-8-18-19-14(20(8)15)25-7-12(21)17-13(22)16-9-2-3-10-11(6-9)24-5-4-23-10/h2-3,6H,4-5,7,15H2,1H3,(H2,16,17,21,22)
InChIKeyUWZUACOPCZSIEN-UHFFFAOYSA-N
XLogP0.51
TPSA133.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide?
The IUPAC name of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide (CID 2603845) is 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide is Cc1nnc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)n1N.
What is the InChIKey of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide?
The InChIKey is UWZUACOPCZSIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O4S/c1-8-18-19-14(20(8)15)25-7-12(21)17-13(22)16-9-2-3-10-11(6-9)24-5-4-23-10/h2-3,6H,4-5,7,15H2,1H3,(H2,16,17,21,22).
What are the key properties of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide?
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide has a molecular weight of 364.39 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide is sourced from PubChem (CID 2603845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).