N-(2,3-dihydro-1H-inden-2-yl)-2-[[4-(3-ethoxypropyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H30N4O3S — CID 17078348

IUPACN-(2,3-dihydro-1H-inden-2-yl)-2-[[4-(3-ethoxypropyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOCCCn1c(SCC(=O)NC2Cc3ccccc3C2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C25H30N4O3S/c1-3-32-14-6-13-29-24(18-9-11-22(31-2)12-10-18)27-28-25(29)33-17-23(30)26-21-15-19-7-4-5-8-20(19)16-21/h4-5,7-12,21H,3,6,13-17H2,1-2H3,(H,26,30)
InChIKeyYPAZLAQZQLLGBR-UHFFFAOYSA-N
MW466.61 g/mol
LogP3.76
Rot. Bonds11

About N-(2,3-dihydro-1H-inden-2-yl)-2-[[4-(3-ethoxypropyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,3-dihydro-1H-inden-2-yl)-2-[[4-(3-ethoxypropyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17078348) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-2-yl)-2-[[4-(3-ethoxypropyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-2-yl)-2-[[4-(3-ethoxypropyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID17078348
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC NameN-(2,3-dihydro-1H-inden-2-yl)-2-[[4-(3-ethoxypropyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOCCCn1c(SCC(=O)NC2Cc3ccccc3C2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C25H30N4O3S/c1-3-32-14-6-13-29-24(18-9-11-22(31-2)12-10-18)27-28-25(29)33-17-23(30)26-21-15-19-7-4-5-8-20(19)16-21/h4-5,7-12,21H,3,6,13-17H2,1-2H3,(H,26,30)
InChIKeyYPAZLAQZQLLGBR-UHFFFAOYSA-N
XLogP3.76
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethoxypropyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17405897
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[cyclopropyl(phenyl)methyl]acetamide
CID 55524400
N-(2,3-dihydro-1H-inden-2-yl)-2-[[4-(2-phenylethyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17078354
N-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7458973
N-(4-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-(3-ethoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16659232
N-cyclooctyl-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782505
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-methylacetamide
CID 60583263
N-cyclopropyl-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7459395
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 7146344
2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 7648978
1-(2,3-dihydroindol-1-yl)-2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7649009
2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7634280

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-2-yl)-2-[[4-(3-ethoxypropyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-2-yl)-2-[[4-(3-ethoxypropyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17078348) is N-(2,3-dihydro-1H-inden-2-yl)-2-[[4-(3-ethoxypropyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-2-yl)-2-[[4-(3-ethoxypropyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-2-yl)-2-[[4-(3-ethoxypropyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOCCCn1c(SCC(=O)NC2Cc3ccccc3C2)nnc1-c1ccc(OC)cc1.
What is the InChIKey of N-(2,3-dihydro-1H-inden-2-yl)-2-[[4-(3-ethoxypropyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YPAZLAQZQLLGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-3-32-14-6-13-29-24(18-9-11-22(31-2)12-10-18)27-28-25(29)33-17-23(30)26-21-15-19-7-4-5-8-20(19)16-21/h4-5,7-12,21H,3,6,13-17H2,1-2H3,(H,26,30).
What are the key properties of N-(2,3-dihydro-1H-inden-2-yl)-2-[[4-(3-ethoxypropyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,3-dihydro-1H-inden-2-yl)-2-[[4-(3-ethoxypropyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 466.61 g/mol, XLogP of 3.76, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-2-yl)-2-[[4-(3-ethoxypropyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17078348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).