2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide

C26H23Cl2N5O2S — CID 44912084

IUPAC2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3Cl)n2-c2ccccc2)c1
InChIInChI=1S/C26H23Cl2N5O2S/c1-16-8-9-17(2)22(12-16)30-24(34)15-36-26-32-31-23(33(26)19-6-4-3-5-7-19)14-29-25(35)20-11-10-18(27)13-21(20)28/h3-13H,14-15H2,1-2H3,(H,29,35)(H,30,34)
InChIKeyPAZGZGLGTFATFW-UHFFFAOYSA-N
MW540.48 g/mol
LogP5.85
Rot. Bonds8

About 2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide

2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 44912084) has the molecular formula C26H23Cl2N5O2S and a molecular weight of 540.48 g/mol. Its IUPAC name is 2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID44912084
Molecular FormulaC26H23Cl2N5O2S
Molecular Weight540.48 g/mol
Exact Mass539.09
IUPAC Name2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3Cl)n2-c2ccccc2)c1
InChIInChI=1S/C26H23Cl2N5O2S/c1-16-8-9-17(2)22(12-16)30-24(34)15-36-26-32-31-23(33(26)19-6-4-3-5-7-19)14-29-25(35)20-11-10-18(27)13-21(20)28/h3-13H,14-15H2,1-2H3,(H,29,35)(H,30,34)
InChIKeyPAZGZGLGTFATFW-UHFFFAOYSA-N
XLogP5.85
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.48
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910965
2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912126
2-(2,4-dichlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]acetamide
CID 44911657
N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 40998905
N-[[4-(3,4-dichlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44911548
2,4-dichloro-N-[[4-(4-fluorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912106
2,4-dichloro-N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 23798183
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide
CID 4054505
N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 20865110
2-chloro-N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126364035
N-[[4-(3-chlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 44911719
2,4-dichloro-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910960

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 44912084) is 2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide is Cc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3Cl)n2-c2ccccc2)c1.
What is the InChIKey of 2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is PAZGZGLGTFATFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N5O2S/c1-16-8-9-17(2)22(12-16)30-24(34)15-36-26-32-31-23(33(26)19-6-4-3-5-7-19)14-29-25(35)20-11-10-18(27)13-21(20)28/h3-13H,14-15H2,1-2H3,(H,29,35)(H,30,34).
What are the key properties of 2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide?
2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 540.48 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 44912084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).