N-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H25ClN4O2S — CID 17307723

IUPACN-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(OC(C)c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2C)c(C)c1
InChIInChI=1S/C22H25ClN4O2S/c1-13-6-9-19(15(3)10-13)29-16(4)21-25-26-22(27(21)5)30-12-20(28)24-18-11-17(23)8-7-14(18)2/h6-11,16H,12H2,1-5H3,(H,24,28)
InChIKeyQNXDNAZJUCROCN-UHFFFAOYSA-N
MW444.99 g/mol
LogP5.26
Rot. Bonds7

About N-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17307723) has the molecular formula C22H25ClN4O2S and a molecular weight of 444.99 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID17307723
Molecular FormulaC22H25ClN4O2S
Molecular Weight444.99 g/mol
Exact Mass444.14
IUPAC NameN-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(OC(C)c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2C)c(C)c1
InChIInChI=1S/C22H25ClN4O2S/c1-13-6-9-19(15(3)10-13)29-16(4)21-25-26-22(27(21)5)30-12-20(28)24-18-11-17(23)8-7-14(18)2/h6-11,16H,12H2,1-5H3,(H,24,28)
InChIKeyQNXDNAZJUCROCN-UHFFFAOYSA-N
XLogP5.26
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.99
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[1-(4-chloro-2-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 17267851
N-(5-chloro-2-methylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19640143
N-(5-chloro-2-methylphenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3950036
2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 19643644
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 19640695
N-(4-acetylphenyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19643653
N-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19639915
2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 19638219
2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 19635118
N-(2-chloro-3-pyridinyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19639823
methyl 2-[[2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 17307713
ethyl 2-[[2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 19643612

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17307723) is N-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(OC(C)c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2C)c(C)c1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QNXDNAZJUCROCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2S/c1-13-6-9-19(15(3)10-13)29-16(4)21-25-26-22(27(21)5)30-12-20(28)24-18-11-17(23)8-7-14(18)2/h6-11,16H,12H2,1-5H3,(H,24,28).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 444.99 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17307723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).