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

C11H10N4O3S — CID 6458283

IUPACN-(1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide
SMILESO=C(CSc1cn[nH]n1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C11H10N4O3S/c16-10(5-19-11-4-12-15-14-11)13-7-1-2-8-9(3-7)18-6-17-8/h1-4H,5-6H2,(H,13,16)(H,12,14,15)
InChIKeyKEJPMPNVHZNRBM-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.26
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide (PubChem CID 6458283) has the molecular formula C11H10N4O3S and a molecular weight of 278.29 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide
PubChem CID6458283
Molecular FormulaC11H10N4O3S
Molecular Weight278.29 g/mol
Exact Mass278.05
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide
SMILESO=C(CSc1cn[nH]n1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C11H10N4O3S/c16-10(5-19-11-4-12-15-14-11)13-7-1-2-8-9(3-7)18-6-17-8/h1-4H,5-6H2,(H,13,16)(H,12,14,15)
InChIKeyKEJPMPNVHZNRBM-UHFFFAOYSA-N
XLogP1.26
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethoxyphenyl)-2-(2H-triazol-4-ylsulfanyl)acetamide
CID 6460388
N-(1,3-benzodioxol-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 2532363
N-(3,4-Dimethoxy-phenyl)-2-(3H-[1,2,3]triazol-4-ylsulfanyl)-acetamide
CID 6460661
2-(1H-1,2,3-triazol-5-ylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 71296686
2-(1H-1,2,3-triazol-5-ylthio)-N-(4-methoxyphenyl)acetamide
CID 6492802
N-(2,5-dimethoxyphenyl)-2-(1H-1,2,3-triazol-5-ylsulfanyl)acetamide
CID 16477479
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide
CID 6461176
2-(1H-1,2,3-triazol-5-ylthio)-N-(3-methoxyphenyl)acetamide
CID 6492803
2-(1H-1,2,3-triazol-5-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 15944435
2-(2H-triazol-4-ylsulfanyl)-N-[4-[3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]phenoxy]phenyl]acetamide
CID 17324939
1-(1,3-benzodioxol-5-yl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]piperidin-4-amine
CID 50955027
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]urea
CID 72855336

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide (CID 6458283) is N-(1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide is O=C(CSc1cn[nH]n1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide?
The InChIKey is KEJPMPNVHZNRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3S/c16-10(5-19-11-4-12-15-14-11)13-7-1-2-8-9(3-7)18-6-17-8/h1-4H,5-6H2,(H,13,16)(H,12,14,15).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide?
N-(1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide has a molecular weight of 278.29 g/mol, XLogP of 1.26, 4 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-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide is sourced from PubChem (CID 6458283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).