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

C17H14N4O3S — CID 2660032

IUPACN-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nncn1-c1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N4O3S/c22-16(19-12-6-7-14-15(8-12)24-11-23-14)9-25-17-20-18-10-21(17)13-4-2-1-3-5-13/h1-8,10H,9,11H2,(H,19,22)
InChIKeyUJKNRYOEJIOWJB-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.73
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2660032) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2660032
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nncn1-c1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N4O3S/c22-16(19-12-6-7-14-15(8-12)24-11-23-14)9-25-17-20-18-10-21(17)13-4-2-1-3-5-13/h1-8,10H,9,11H2,(H,19,22)
InChIKeyUJKNRYOEJIOWJB-UHFFFAOYSA-N
XLogP2.73
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568593
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573026
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18099854
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16529770
N-(3,5-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573218
N-(3,4-diethoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2460546
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(tetrazol-1-yl)phenyl]acetamide
CID 90480631
N,N-diethyl-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 9345312
N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3212523
N-[(1R)-1-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 40990075
2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 6495499
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24557365

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2660032) is N-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1nncn1-c1ccccc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is UJKNRYOEJIOWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c22-16(19-12-6-7-14-15(8-12)24-11-23-14)9-25-17-20-18-10-21(17)13-4-2-1-3-5-13/h1-8,10H,9,11H2,(H,19,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 354.39 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2660032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).