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

C22H24N4O3S — CID 5233802

IUPACN-(2,4-dimethylphenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
SMILESCOc1ccc(C(=O)CSc2nnc(CC(=O)Nc3ccc(C)cc3C)n2C)cc1
InChIInChI=1S/C22H24N4O3S/c1-14-5-10-18(15(2)11-14)23-21(28)12-20-24-25-22(26(20)3)30-13-19(27)16-6-8-17(29-4)9-7-16/h5-11H,12-13H2,1-4H3,(H,23,28)
InChIKeyHUTUSFVLFKLSOJ-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.60
Rot. Bonds8

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

N-(2,4-dimethylphenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 5233802) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
PubChem CID5233802
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC NameN-(2,4-dimethylphenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
SMILESCOc1ccc(C(=O)CSc2nnc(CC(=O)Nc3ccc(C)cc3C)n2C)cc1
InChIInChI=1S/C22H24N4O3S/c1-14-5-10-18(15(2)11-14)23-21(28)12-20-24-25-22(26(20)3)30-13-19(27)16-6-8-17(29-4)9-7-16/h5-11H,12-13H2,1-4H3,(H,23,28)
InChIKeyHUTUSFVLFKLSOJ-UHFFFAOYSA-N
XLogP3.60
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,4-dimethylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17383127
N-(4-chlorophenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 4679213
2-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide
CID 3386792
3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)propanamide
CID 3919948
N-(4-methoxyphenyl)-2-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 4560836
2-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
CID 6495451
N-(2,4-dimethylphenyl)-2-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 4566382
N-(2,4-dimethylphenyl)-2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1151748
N-(2,4-dimethylphenyl)-2-[4-methyl-5-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 7370016
N-(2-methoxyphenyl)-3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propanamide
CID 4288706
N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17302872
N-(4-bromo-2-methylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126169755

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide (CID 5233802) is N-(2,4-dimethylphenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide is COc1ccc(C(=O)CSc2nnc(CC(=O)Nc3ccc(C)cc3C)n2C)cc1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide?
The InChIKey is HUTUSFVLFKLSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-14-5-10-18(15(2)11-14)23-21(28)12-20-24-25-22(26(20)3)30-13-19(27)16-6-8-17(29-4)9-7-16/h5-11H,12-13H2,1-4H3,(H,23,28).
What are the key properties of N-(2,4-dimethylphenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide?
N-(2,4-dimethylphenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 424.53 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 5233802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).