N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C12H12N4O3S — CID 2215738

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H12N4O3S/c17-11(6-20-12-13-7-14-16-12)15-8-1-2-9-10(5-8)19-4-3-18-9/h1-2,5,7H,3-4,6H2,(H,15,17)(H,13,14,16)
InChIKeyRLDKWHREDLJPSY-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.31
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 2215738) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID2215738
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H12N4O3S/c17-11(6-20-12-13-7-14-16-12)15-8-1-2-9-10(5-8)19-4-3-18-9/h1-2,5,7H,3-4,6H2,(H,15,17)(H,13,14,16)
InChIKeyRLDKWHREDLJPSY-UHFFFAOYSA-N
XLogP1.31
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 861219
N-(4-ethoxyphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 677402
N-(4-ethoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 707638
N-(4-phenylmethoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2352685
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 1259970
2-(4-Amino-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(3-ethoxy-phenyl)-acetamide
CID 653782
N-(3,4-dimethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 705246
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2087708
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 2603845
N-(2,3-Dihydro-1,4-benzodioxin-6-YL)-2-{[1-(3-methoxypropyl)-1,2,3,4-tetrazol-5-YL]sulfanyl}acetamide
CID 3212984
N-(4-ethoxy-2-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 4175316
2-[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 4479488

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 2215738) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is O=C(CSc1ncn[nH]1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is RLDKWHREDLJPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c17-11(6-20-12-13-7-14-16-12)15-8-1-2-9-10(5-8)19-4-3-18-9/h1-2,5,7H,3-4,6H2,(H,15,17)(H,13,14,16).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 292.32 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 2215738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).