N-(1,3-benzodioxol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C14H16N4O3S — CID 18134187

IUPACN-(1,3-benzodioxol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C14H16N4O3S/c1-2-3-12-16-14(18-17-12)22-7-13(19)15-9-4-5-10-11(6-9)21-8-20-10/h4-6H,2-3,7-8H2,1H3,(H,15,19)(H,16,17,18)
InChIKeyAASJPHLEUHULQV-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.22
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 18134187) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID18134187
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C14H16N4O3S/c1-2-3-12-16-14(18-17-12)22-7-13(19)15-9-4-5-10-11(6-9)21-8-20-10/h4-6H,2-3,7-8H2,1H3,(H,15,19)(H,16,17,18)
InChIKeyAASJPHLEUHULQV-UHFFFAOYSA-N
XLogP2.22
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4823242
N-(3-chloro-4-cyanophenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16604357
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16604348
N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3212523
N-(3,4-dimethylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2983550
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 33395570
N-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2374011
N-(1,3-benzodioxol-5-yl)-2-[[5-[(2E)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17383170
2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 17369538
N-(1,3-benzodioxol-5-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2660680
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 18134187) is N-(1,3-benzodioxol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)n[nH]1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is AASJPHLEUHULQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-2-3-12-16-14(18-17-12)22-7-13(19)15-9-4-5-10-11(6-9)21-8-20-10/h4-6H,2-3,7-8H2,1H3,(H,15,19)(H,16,17,18).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 320.37 g/mol, XLogP of 2.22, 6 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-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 18134187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).