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

C19H18N4O3S — CID 16529770

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(NC(=O)CSc1nncn1-c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N4O3S/c1-13(14-7-8-16-17(9-14)26-12-25-16)21-18(24)10-27-19-22-20-11-23(19)15-5-3-2-4-6-15/h2-9,11,13H,10,12H2,1H3,(H,21,24)
InChIKeyRUAXYZGDVULIFX-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.97
Rot. Bonds6

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

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 16529770) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID16529770
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(NC(=O)CSc1nncn1-c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N4O3S/c1-13(14-7-8-16-17(9-14)26-12-25-16)21-18(24)10-27-19-22-20-11-23(19)15-5-3-2-4-6-15/h2-9,11,13H,10,12H2,1H3,(H,21,24)
InChIKeyRUAXYZGDVULIFX-UHFFFAOYSA-N
XLogP2.97
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2660032
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 8787045
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 84984720
N-[(1R)-1-naphthalen-1-ylethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9345345
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8787049
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17484977
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573026
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 17441415
2-[[5-(1,3-benzodioxol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7339483
N-(1,3-benzodioxol-5-yl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568593
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 8688433
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide
CID 9437476

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 16529770) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(NC(=O)CSc1nncn1-c1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is RUAXYZGDVULIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-13(14-7-8-16-17(9-14)26-12-25-16)21-18(24)10-27-19-22-20-11-23(19)15-5-3-2-4-6-15/h2-9,11,13H,10,12H2,1H3,(H,21,24).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 382.45 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 16529770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).