N-(2-chloro-4,6-dimethylphenyl)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H30Cl2N4O2S — CID 19213022

IUPACN-(2-chloro-4,6-dimethylphenyl)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(C)c(NC(=O)CSc2nnc(COc3ccc(Cl)c(C)c3)n2C2CCCCC2)c(Cl)c1
InChIInChI=1S/C26H30Cl2N4O2S/c1-16-11-18(3)25(22(28)12-16)29-24(33)15-35-26-31-30-23(32(26)19-7-5-4-6-8-19)14-34-20-9-10-21(27)17(2)13-20/h9-13,19H,4-8,14-15H2,1-3H3,(H,29,33)
InChIKeySILFTTXMVSLYFA-UHFFFAOYSA-N
MW533.53 g/mol
LogP7.33
Rot. Bonds8

About N-(2-chloro-4,6-dimethylphenyl)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-chloro-4,6-dimethylphenyl)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19213022) has the molecular formula C26H30Cl2N4O2S and a molecular weight of 533.53 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4,6-dimethylphenyl)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19213022
Molecular FormulaC26H30Cl2N4O2S
Molecular Weight533.53 g/mol
Exact Mass532.15
IUPAC NameN-(2-chloro-4,6-dimethylphenyl)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(C)c(NC(=O)CSc2nnc(COc3ccc(Cl)c(C)c3)n2C2CCCCC2)c(Cl)c1
InChIInChI=1S/C26H30Cl2N4O2S/c1-16-11-18(3)25(22(28)12-16)29-24(33)15-35-26-31-30-23(32(26)19-7-5-4-6-8-19)14-34-20-9-10-21(27)17(2)13-20/h9-13,19H,4-8,14-15H2,1-3H3,(H,29,33)
InChIKeySILFTTXMVSLYFA-UHFFFAOYSA-N
XLogP7.33
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.53
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 19213013
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 19213001
2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 19213301
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 1163298
N-(2-chloro-4,6-dimethylphenyl)-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16585860
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 16516732
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 17305507
N-(4-bromo-2-chlorophenyl)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19634204
N-(4-bromophenyl)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19634279
2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 19213280
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17254881
N-cyclohexyl-2-[[5-[(3,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17381671

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19213022) is N-(2-chloro-4,6-dimethylphenyl)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-4,6-dimethylphenyl)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cc(C)c(NC(=O)CSc2nnc(COc3ccc(Cl)c(C)c3)n2C2CCCCC2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4,6-dimethylphenyl)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SILFTTXMVSLYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N4O2S/c1-16-11-18(3)25(22(28)12-16)29-24(33)15-35-26-31-30-23(32(26)19-7-5-4-6-8-19)14-34-20-9-10-21(27)17(2)13-20/h9-13,19H,4-8,14-15H2,1-3H3,(H,29,33).
What are the key properties of N-(2-chloro-4,6-dimethylphenyl)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-chloro-4,6-dimethylphenyl)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 533.53 g/mol, XLogP of 7.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-dimethylphenyl)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19213022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).