N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C12H12N4O3S — CID 2352798

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H12N4O3S/c17-11(5-20-12-14-6-15-16-12)13-4-8-1-2-9-10(3-8)19-7-18-9/h1-3,6H,4-5,7H2,(H,13,17)(H,14,15,16)
InChIKeyHWBOLUHUFVYNRI-UHFFFAOYSA-N
MW292.32 g/mol
LogP0.94
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 2352798) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID2352798
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H12N4O3S/c17-11(5-20-12-14-6-15-16-12)13-4-8-1-2-9-10(3-8)19-7-18-9/h1-3,6H,4-5,7H2,(H,13,17)(H,14,15,16)
InChIKeyHWBOLUHUFVYNRI-UHFFFAOYSA-N
XLogP0.94
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2630158
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 1081020
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1451189
N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2108078
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2426503
N-(1,3-Benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-amine
CID 585536
N-Benzo[1,3]dioxol-5-ylmethyl-2-(1-cyclohexyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 647143
N-Benzo[1,3]dioxol-5-ylmethyl-2-(1-propyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 648292
N-Benzo[1,3]dioxol-5-ylmethyl-2-(1-cyclopentyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 649764
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 977165
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 1017296
N-Benzo[1,3]dioxol-5-ylmethyl-2-(5-isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1451366

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 2352798) is N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is O=C(CSc1ncn[nH]1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is HWBOLUHUFVYNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c17-11(5-20-12-14-6-15-16-12)13-4-8-1-2-9-10(3-8)19-7-18-9/h1-3,6H,4-5,7H2,(H,13,17)(H,14,15,16).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 292.32 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 2352798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).