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

C25H22Cl2N4O2S — CID 42734335

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-n1c(SCC(=O)NCCc2ccc(Cl)cc2Cl)nnc1-c1ccccc1
InChIInChI=1S/C25H22Cl2N4O2S/c1-33-22-10-6-5-9-21(22)31-24(18-7-3-2-4-8-18)29-30-25(31)34-16-23(32)28-14-13-17-11-12-19(26)15-20(17)27/h2-12,15H,13-14,16H2,1H3,(H,28,32)
InChIKeyPYHXQHYKWDUSNT-UHFFFAOYSA-N
MW513.45 g/mol
LogP5.70
Rot. Bonds9

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

N-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 42734335) has the molecular formula C25H22Cl2N4O2S and a molecular weight of 513.45 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID42734335
Molecular FormulaC25H22Cl2N4O2S
Molecular Weight513.45 g/mol
Exact Mass512.08
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-n1c(SCC(=O)NCCc2ccc(Cl)cc2Cl)nnc1-c1ccccc1
InChIInChI=1S/C25H22Cl2N4O2S/c1-33-22-10-6-5-9-21(22)31-24(18-7-3-2-4-8-18)29-30-25(31)34-16-23(32)28-14-13-17-11-12-19(26)15-20(17)27/h2-12,15H,13-14,16H2,1H3,(H,28,32)
InChIKeyPYHXQHYKWDUSNT-UHFFFAOYSA-N
XLogP5.70
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.45
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42734272
2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 42734330
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 2411653
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 42741839
2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 17431064
2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 42734324
N-(5-chloro-2-methylphenyl)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3170107
benzyl 2-[[5-(3-chlorophenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 11605123
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 41232336
N-[2-(2,4-dichlorophenyl)ethyl]-4-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 5216969
N-[2-(4-chlorophenyl)ethyl]-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4855000
2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2600055

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 42734335) is N-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccccc1-n1c(SCC(=O)NCCc2ccc(Cl)cc2Cl)nnc1-c1ccccc1.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PYHXQHYKWDUSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4O2S/c1-33-22-10-6-5-9-21(22)31-24(18-7-3-2-4-8-18)29-30-25(31)34-16-23(32)28-14-13-17-11-12-19(26)15-20(17)27/h2-12,15H,13-14,16H2,1H3,(H,28,32).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 513.45 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 42734335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).