2-[[4-(2-ethoxyphenyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

C22H24N4O3S — CID 1154575

IUPAC2-[[4-(2-ethoxyphenyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCCOc1ccccc1-n1c(SCC(=O)N2CCCC2)nnc1-c1ccc(O)cc1
InChIInChI=1S/C22H24N4O3S/c1-2-29-19-8-4-3-7-18(19)26-21(16-9-11-17(27)12-10-16)23-24-22(26)30-15-20(28)25-13-5-6-14-25/h3-4,7-12,27H,2,5-6,13-15H2,1H3
InChIKeyHJXSCPNCLBGBBU-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.75
Rot. Bonds7

About 2-[[4-(2-ethoxyphenyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

2-[[4-(2-ethoxyphenyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 1154575) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-[[4-(2-ethoxyphenyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[4-(2-ethoxyphenyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID1154575
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name2-[[4-(2-ethoxyphenyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCCOc1ccccc1-n1c(SCC(=O)N2CCCC2)nnc1-c1ccc(O)cc1
InChIInChI=1S/C22H24N4O3S/c1-2-29-19-8-4-3-7-18(19)26-21(16-9-11-17(27)12-10-16)23-24-22(26)30-15-20(28)25-13-5-6-14-25/h3-4,7-12,27H,2,5-6,13-15H2,1H3
InChIKeyHJXSCPNCLBGBBU-UHFFFAOYSA-N
XLogP3.75
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-Methoxyphenyl)-5-({[4-(4-Methoxyphenyl)-5-Methyl-4h-1,2,4-Triazol-3-Yl]sulfanyl}methyl)-1,2,4-Oxadiazole
CID 16013184
3-{[5-(4-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}propanoic acid
CID 1299483
N-(2,5-Dimethoxy-phenyl)-2-(4-ethyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 653650
2-[5-(4-Methoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenyl-acetamide
CID 655531
2-(2-Methoxyphenyl)-8-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,8-diazaspiro[4.5]decane
CID 137637817
7-(2-Methoxyphenyl)-2-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,7-diazaspiro[3.4]octane
CID 137641643
2-(2-Methoxyphenyl)-7-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,7-diazaspiro[4.4]nonane
CID 137651866
2-{[4-ethyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methoxy-5-methylphenyl)acetamide
CID 3965153
2-[4-(3-Methoxy-phenyl)-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 644515
N-(2-Methoxy-phenyl)-2-(5-methyl-4-phenethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 646738
N-(2-Methoxy-phenyl)-2-[4-phenyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 647667
2-[4-(2-Ethoxy-phenyl)-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 647755

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-ethoxyphenyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[4-(2-ethoxyphenyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (CID 1154575) is 2-[[4-(2-ethoxyphenyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[4-(2-ethoxyphenyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[4-(2-ethoxyphenyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is CCOc1ccccc1-n1c(SCC(=O)N2CCCC2)nnc1-c1ccc(O)cc1.
What is the InChIKey of 2-[[4-(2-ethoxyphenyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is HJXSCPNCLBGBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-2-29-19-8-4-3-7-18(19)26-21(16-9-11-17(27)12-10-16)23-24-22(26)30-15-20(28)25-13-5-6-14-25/h3-4,7-12,27H,2,5-6,13-15H2,1H3.
What are the key properties of 2-[[4-(2-ethoxyphenyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[4-(2-ethoxyphenyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 424.53 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-ethoxyphenyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 1154575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).