2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide

C24H27ClN4O4S — CID 4513073

IUPAC2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(COc3cc(C)ccc3Cl)n2CC2CCCO2)cc1
InChIInChI=1S/C24H27ClN4O4S/c1-16-5-10-20(25)21(12-16)33-14-22-27-28-24(29(22)13-19-4-3-11-32-19)34-15-23(30)26-17-6-8-18(31-2)9-7-17/h5-10,12,19H,3-4,11,13-15H2,1-2H3,(H,26,30)
InChIKeyQCDLUBRMEOXEOD-UHFFFAOYSA-N
MW503.02 g/mol
LogP4.74
Rot. Bonds10

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

2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 4513073) has the molecular formula C24H27ClN4O4S and a molecular weight of 503.02 g/mol. Its IUPAC name is 2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID4513073
Molecular FormulaC24H27ClN4O4S
Molecular Weight503.02 g/mol
Exact Mass502.14
IUPAC Name2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(COc3cc(C)ccc3Cl)n2CC2CCCO2)cc1
InChIInChI=1S/C24H27ClN4O4S/c1-16-5-10-20(25)21(12-16)33-14-22-27-28-24(29(22)13-19-4-3-11-32-19)34-15-23(30)26-17-6-8-18(31-2)9-7-17/h5-10,12,19H,3-4,11,13-15H2,1-2H3,(H,26,30)
InChIKeyQCDLUBRMEOXEOD-UHFFFAOYSA-N
XLogP4.74
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.02
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537721
2-[[5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 21167016
2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 5180410
N-(4-methoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19716958
2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 21164063
2-[[5-(1,3-benzodioxol-5-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17060417
N-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4168105
N-[4-(diethylamino)phenyl]-2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25382573
2-[[5-methyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 864515
N-(4-methoxyphenyl)-4-[[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 98408937
N-(2,5-dimethoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3181148
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 19213001

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 4513073) is 2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nnc(COc3cc(C)ccc3Cl)n2CC2CCCO2)cc1.
What is the InChIKey of 2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is QCDLUBRMEOXEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O4S/c1-16-5-10-20(25)21(12-16)33-14-22-27-28-24(29(22)13-19-4-3-11-32-19)34-15-23(30)26-17-6-8-18(31-2)9-7-17/h5-10,12,19H,3-4,11,13-15H2,1-2H3,(H,26,30).
What are the key properties of 2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 503.02 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 4513073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).