2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide

C22H24ClN5O3S — CID 19641452

IUPAC2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESCc1cc(OC(C)c2nnc(SCC(=O)Nc3ccccc3C(N)=O)n2C)cc(C)c1Cl
InChIInChI=1S/C22H24ClN5O3S/c1-12-9-15(10-13(2)19(12)23)31-14(3)21-26-27-22(28(21)4)32-11-18(29)25-17-8-6-5-7-16(17)20(24)30/h5-10,14H,11H2,1-4H3,(H2,24,30)(H,25,29)
InChIKeyOXAYXTHNRNWHDQ-UHFFFAOYSA-N
MW473.99 g/mol
LogP4.06
Rot. Bonds8

About 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide

2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (PubChem CID 19641452) has the molecular formula C22H24ClN5O3S and a molecular weight of 473.99 g/mol. Its IUPAC name is 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
PubChem CID19641452
Molecular FormulaC22H24ClN5O3S
Molecular Weight473.99 g/mol
Exact Mass473.13
IUPAC Name2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESCc1cc(OC(C)c2nnc(SCC(=O)Nc3ccccc3C(N)=O)n2C)cc(C)c1Cl
InChIInChI=1S/C22H24ClN5O3S/c1-12-9-15(10-13(2)19(12)23)31-14(3)21-26-27-22(28(21)4)32-11-18(29)25-17-8-6-5-7-16(17)20(24)30/h5-10,14H,11H2,1-4H3,(H2,24,30)(H,25,29)
InChIKeyOXAYXTHNRNWHDQ-UHFFFAOYSA-N
XLogP4.06
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.99
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 19641688
N-(2-chlorophenyl)-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306214
2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19641108
N-(2,3-dichlorophenyl)-2-[[4-methyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51529190
N-(3-chloro-2-methylphenyl)-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17262325
2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 17269771
2-[[5-[(1R)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1021213
N-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 93478345
methyl 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19641406
N-(4-bromo-2-chlorophenyl)-2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19641085
N-(2-chloro-3-pyridinyl)-2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19636200
diethyl 5-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19641387

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The IUPAC name of 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (CID 19641452) is 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is Cc1cc(OC(C)c2nnc(SCC(=O)Nc3ccccc3C(N)=O)n2C)cc(C)c1Cl.
What is the InChIKey of 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The InChIKey is OXAYXTHNRNWHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3S/c1-12-9-15(10-13(2)19(12)23)31-14(3)21-26-27-22(28(21)4)32-11-18(29)25-17-8-6-5-7-16(17)20(24)30/h5-10,14H,11H2,1-4H3,(H2,24,30)(H,25,29).
What are the key properties of 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide has a molecular weight of 473.99 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 19641452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).