N-benzyl-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide

C22H26N4O2S — CID 78854674

IUPACN-benzyl-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide
SMILESCc1ccc(C)c(-n2c(C)nnc2SCC(=O)N(CCO)Cc2ccccc2)c1
InChIInChI=1S/C22H26N4O2S/c1-16-9-10-17(2)20(13-16)26-18(3)23-24-22(26)29-15-21(28)25(11-12-27)14-19-7-5-4-6-8-19/h4-10,13,27H,11-12,14-15H2,1-3H3
InChIKeyAPZMNWJEUXWXFV-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.31
Rot. Bonds8

About N-benzyl-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide

N-benzyl-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide (PubChem CID 78854674) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-benzyl-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide
PubChem CID78854674
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC NameN-benzyl-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide
SMILESCc1ccc(C)c(-n2c(C)nnc2SCC(=O)N(CCO)Cc2ccccc2)c1
InChIInChI=1S/C22H26N4O2S/c1-16-9-10-17(2)20(13-16)26-18(3)23-24-22(26)29-15-21(28)25(11-12-27)14-19-7-5-4-6-8-19/h4-10,13,27H,11-12,14-15H2,1-3H3
InChIKeyAPZMNWJEUXWXFV-UHFFFAOYSA-N
XLogP3.31
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(2-hydroxyethyl)acetamide
CID 78854657
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide
CID 55360777
N-benzyl-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyethyl)acetamide
CID 78854662
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55336414
3-[benzyl-[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]propanamide
CID 42150550
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-hydroxypropan-2-yl)acetamide
CID 78856886
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
CID 55371877
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55340428
N-(2,5-dimethylphenyl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40550229
N-methyl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 7257217
N-[2-(difluoromethylsulfanyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55338588
2-[[5-methyl-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 58491085

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of N-benzyl-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide (CID 78854674) is N-benzyl-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for N-benzyl-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide is Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)N(CCO)Cc2ccccc2)c1.
What is the InChIKey of N-benzyl-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is APZMNWJEUXWXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-16-9-10-17(2)20(13-16)26-18(3)23-24-22(26)29-15-21(28)25(11-12-27)14-19-7-5-4-6-8-19/h4-10,13,27H,11-12,14-15H2,1-3H3.
What are the key properties of N-benzyl-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide?
N-benzyl-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 410.54 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 78854674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).