N-cyclooctyl-2-[[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H28Cl2N4O2S — CID 2463826

IUPACN-cyclooctyl-2-[[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NC3CCCCCCC3)n2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C25H28Cl2N4O2S/c1-33-20-12-9-17(10-13-20)24-29-30-25(31(24)19-11-14-21(26)22(27)15-19)34-16-23(32)28-18-7-5-3-2-4-6-8-18/h9-15,18H,2-8,16H2,1H3,(H,28,32)
InChIKeyVYAHRHJYSXZSAE-UHFFFAOYSA-N
MW519.50 g/mol
LogP6.57
Rot. Bonds7

About N-cyclooctyl-2-[[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclooctyl-2-[[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2463826) has the molecular formula C25H28Cl2N4O2S and a molecular weight of 519.50 g/mol. Its IUPAC name is N-cyclooctyl-2-[[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclooctyl-2-[[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2463826
Molecular FormulaC25H28Cl2N4O2S
Molecular Weight519.50 g/mol
Exact Mass518.13
IUPAC NameN-cyclooctyl-2-[[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NC3CCCCCCC3)n2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C25H28Cl2N4O2S/c1-33-20-12-9-17(10-13-20)24-29-30-25(31(24)19-11-14-21(26)22(27)15-19)34-16-23(32)28-18-7-5-3-2-4-6-8-18/h9-15,18H,2-8,16H2,1H3,(H,28,32)
InChIKeyVYAHRHJYSXZSAE-UHFFFAOYSA-N
XLogP6.57
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.50
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42742454
N-cyclopropyl-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42742481
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
CID 112782718
2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 2401925
N-cyclooctyl-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41424269
N-cyclopentyl-2-[[4-(2-methoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35395686
N-cycloheptyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7278102
N-cyclohexyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1103616
2-[[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 42798781
N-cyclopentyl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2418029
N-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7458973
N-cyclooctyl-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782505

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-2-[[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclooctyl-2-[[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2463826) is N-cyclooctyl-2-[[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclooctyl-2-[[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclooctyl-2-[[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-c2nnc(SCC(=O)NC3CCCCCCC3)n2-c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of N-cyclooctyl-2-[[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VYAHRHJYSXZSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N4O2S/c1-33-20-12-9-17(10-13-20)24-29-30-25(31(24)19-11-14-21(26)22(27)15-19)34-16-23(32)28-18-7-5-3-2-4-6-8-18/h9-15,18H,2-8,16H2,1H3,(H,28,32).
What are the key properties of N-cyclooctyl-2-[[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclooctyl-2-[[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 519.50 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-2-[[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2463826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).