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

C24H26N6O2S — CID 24571160

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-n1cnnc1SCC(=O)NCc1c(C)nn(Cc2ccccc2)c1C
InChIInChI=1S/C24H26N6O2S/c1-17-20(18(2)30(28-17)14-19-9-5-4-6-10-19)13-25-23(31)15-33-24-27-26-16-29(24)21-11-7-8-12-22(21)32-3/h4-12,16H,13-15H2,1-3H3,(H,25,31)
InChIKeyYACLTYXCZANWGH-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.55
Rot. Bonds9

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

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 24571160) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID24571160
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-n1cnnc1SCC(=O)NCc1c(C)nn(Cc2ccccc2)c1C
InChIInChI=1S/C24H26N6O2S/c1-17-20(18(2)30(28-17)14-19-9-5-4-6-10-19)13-25-23(31)15-33-24-27-26-16-29(24)21-11-7-8-12-22(21)32-3/h4-12,16H,13-15H2,1-3H3,(H,25,31)
InChIKeyYACLTYXCZANWGH-UHFFFAOYSA-N
XLogP3.55
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 35989721
2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7871672
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(3-methoxy-4-methylphenyl)acetamide
CID 51278295
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 42325964
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24570344
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1-propylimidazol-2-yl)sulfanylacetamide
CID 24571479
N-benzyl-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 42303137
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24572126
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 41164831
2-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;hydrochloride
CID 119273855
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-quinolin-2-ylsulfanylacetamide
CID 41165001
2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 40623216

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 24571160) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccccc1-n1cnnc1SCC(=O)NCc1c(C)nn(Cc2ccccc2)c1C.
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YACLTYXCZANWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2S/c1-17-20(18(2)30(28-17)14-19-9-5-4-6-10-19)13-25-23(31)15-33-24-27-26-16-29(24)21-11-7-8-12-22(21)32-3/h4-12,16H,13-15H2,1-3H3,(H,25,31).
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 462.58 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 24571160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).