2-[[5-[(3-chloro-4-methylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C23H26ClN5O2S — CID 3168452

IUPAC2-[[5-[(3-chloro-4-methylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3)n2CC2CCCO2)cc1Cl
InChIInChI=1S/C23H26ClN5O2S/c1-16-9-10-18(12-20(16)24)25-13-21-27-28-23(29(21)14-19-8-5-11-31-19)32-15-22(30)26-17-6-3-2-4-7-17/h2-4,6-7,9-10,12,19,25H,5,8,11,13-15H2,1H3,(H,26,30)
InChIKeyFAOQRONMIIHECY-UHFFFAOYSA-N
MW472.01 g/mol
LogP4.76
Rot. Bonds9

About 2-[[5-[(3-chloro-4-methylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[5-[(3-chloro-4-methylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 3168452) has the molecular formula C23H26ClN5O2S and a molecular weight of 472.01 g/mol. Its IUPAC name is 2-[[5-[(3-chloro-4-methylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-[(3-chloro-4-methylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID3168452
Molecular FormulaC23H26ClN5O2S
Molecular Weight472.01 g/mol
Exact Mass471.15
IUPAC Name2-[[5-[(3-chloro-4-methylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3)n2CC2CCCO2)cc1Cl
InChIInChI=1S/C23H26ClN5O2S/c1-16-9-10-18(12-20(16)24)25-13-21-27-28-23(29(21)14-19-8-5-11-31-19)32-15-22(30)26-17-6-3-2-4-7-17/h2-4,6-7,9-10,12,19,25H,5,8,11,13-15H2,1H3,(H,26,30)
InChIKeyFAOQRONMIIHECY-UHFFFAOYSA-N
XLogP4.76
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[(3-chloro-4-methylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1170350
2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3504498
N-(5-chloro-2-methylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1141669
N-(2,6-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 996671
N-(3-chloro-4-fluorophenyl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19716289
N-(2,4-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5144188
N-(3,4-dichlorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537535
N-(3-chloro-4-methylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51141479
2-[[5-(2-methylfuran-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7390923
2-[[5-(furan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 6551098
N-benzyl-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3168412
2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 5180410

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3-chloro-4-methylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[5-[(3-chloro-4-methylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 3168452) is 2-[[5-[(3-chloro-4-methylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[5-[(3-chloro-4-methylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[5-[(3-chloro-4-methylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is Cc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3)n2CC2CCCO2)cc1Cl.
What is the InChIKey of 2-[[5-[(3-chloro-4-methylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is FAOQRONMIIHECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2S/c1-16-9-10-18(12-20(16)24)25-13-21-27-28-23(29(21)14-19-8-5-11-31-19)32-15-22(30)26-17-6-3-2-4-7-17/h2-4,6-7,9-10,12,19,25H,5,8,11,13-15H2,1H3,(H,26,30).
What are the key properties of 2-[[5-[(3-chloro-4-methylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[5-[(3-chloro-4-methylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 472.01 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3-chloro-4-methylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 3168452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).