2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)acetamide

C24H29N5O3S — CID 652606

IUPAC2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)acetamide
SMILESCc1ccc(NCc2nnc(SCC(=O)Nc3cccc(O)c3)n2CC2CCCO2)c(C)c1
InChIInChI=1S/C24H29N5O3S/c1-16-8-9-21(17(2)11-16)25-13-22-27-28-24(29(22)14-20-7-4-10-32-20)33-15-23(31)26-18-5-3-6-19(30)12-18/h3,5-6,8-9,11-12,20,25,30H,4,7,10,13-15H2,1-2H3,(H,26,31)
InChIKeyHHSKCCYWRZYGQQ-UHFFFAOYSA-N
MW467.60 g/mol
LogP4.12
Rot. Bonds9

About 2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)acetamide

2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)acetamide (PubChem CID 652606) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is 2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)acetamide
PubChem CID652606
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC Name2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)acetamide
SMILESCc1ccc(NCc2nnc(SCC(=O)Nc3cccc(O)c3)n2CC2CCCO2)c(C)c1
InChIInChI=1S/C24H29N5O3S/c1-16-8-9-21(17(2)11-16)25-13-22-27-28-24(29(22)14-20-7-4-10-32-20)33-15-23(31)26-18-5-3-6-19(30)12-18/h3,5-6,8-9,11-12,20,25,30H,4,7,10,13-15H2,1-2H3,(H,26,31)
InChIKeyHHSKCCYWRZYGQQ-UHFFFAOYSA-N
XLogP4.12
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-Ethyl-5-(4-hydroxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-p-tolyl-acetamide
CID 1143135
2-[5-[(2,4-Dimethyl-phenylamino)-methyl]-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-piperidin-1-yl-ethanone
CID 650762
N-(2,5-dimethoxyphenyl)-2-(5-{[(2,6-dimethylphenyl)amino]methyl}-4-methyl(1,2, 4-triazol-3-ylthio))acetamide
CID 3166828
N-[4-[[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide
CID 3186723
2-[5-[(2,4-Dimethyl-phenylamino)-methyl]-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenyl-acetamide
CID 646031
2-{[4-(2-methoxyethyl)-5-phenyl-4H-1,2,4-triazol-3-yl]thio}-N-(3-methoxyphenyl)acetamide
CID 2194597
N-(3-Hydroxy-phenyl)-2-[5-pyridin-4-yl-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 3168401
2-[5-[(2,4-Dimethyl-phenylamino)-methyl]-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 3168586
2-{[4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-N-[2-(4-morpholinyl)phenyl]acetamide
CID 2224197
2-((4-Allyl-5-((2,6-dimethylanilino)methyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(3-methoxyphenyl)acetamide
CID 4637717
N-(2,5-dimethoxyphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3168595
2-[[4-Cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 16258292

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)acetamide?
The IUPAC name of 2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)acetamide (CID 652606) is 2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)acetamide?
The canonical SMILES for 2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)acetamide is Cc1ccc(NCc2nnc(SCC(=O)Nc3cccc(O)c3)n2CC2CCCO2)c(C)c1.
What is the InChIKey of 2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)acetamide?
The InChIKey is HHSKCCYWRZYGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-16-8-9-21(17(2)11-16)25-13-22-27-28-24(29(22)14-20-7-4-10-32-20)33-15-23(31)26-18-5-3-6-19(30)12-18/h3,5-6,8-9,11-12,20,25,30H,4,7,10,13-15H2,1-2H3,(H,26,31).
What are the key properties of 2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)acetamide?
2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)acetamide has a molecular weight of 467.60 g/mol, XLogP of 4.12, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)acetamide is sourced from PubChem (CID 652606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).