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

C23H25Cl2N5OS — CID 112768368

IUPAC2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
SMILESCN1CCC(N(C)C(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2-c2ccccc2)CC1
InChIInChI=1S/C23H25Cl2N5OS/c1-28-12-10-17(11-13-28)29(2)21(31)15-32-23-27-26-22(19-9-8-16(24)14-20(19)25)30(23)18-6-4-3-5-7-18/h3-9,14,17H,10-13,15H2,1-2H3
InChIKeyORRAKCXDYBFKRR-UHFFFAOYSA-N
MW490.46 g/mol
LogP4.89
Rot. Bonds6

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

2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide (PubChem CID 112768368) has the molecular formula C23H25Cl2N5OS and a molecular weight of 490.46 g/mol. Its IUPAC name is 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
PubChem CID112768368
Molecular FormulaC23H25Cl2N5OS
Molecular Weight490.46 g/mol
Exact Mass489.12
IUPAC Name2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
SMILESCN1CCC(N(C)C(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2-c2ccccc2)CC1
InChIInChI=1S/C23H25Cl2N5OS/c1-28-12-10-17(11-13-28)29(2)21(31)15-32-23-27-26-22(19-9-8-16(24)14-20(19)25)30(23)18-6-4-3-5-7-18/h3-9,14,17H,10-13,15H2,1-2H3
InChIKeyORRAKCXDYBFKRR-UHFFFAOYSA-N
XLogP4.89
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1106133
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 24565473
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]acetamide
CID 112792869
N-methyl-N-(4-methylcyclohexyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40662943
2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-methylacetamide
CID 55839719
N-cyclohexyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 42974444
2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 42741487
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 55487063
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 41232336
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(hydroxymethyl)phenyl]acetamide
CID 112766677
2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 2079096
2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 2491196

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide?
The IUPAC name of 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide (CID 112768368) is 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide.
What is the SMILES notation for 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide?
The canonical SMILES for 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide is CN1CCC(N(C)C(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2-c2ccccc2)CC1.
What is the InChIKey of 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide?
The InChIKey is ORRAKCXDYBFKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5OS/c1-28-12-10-17(11-13-28)29(2)21(31)15-32-23-27-26-22(19-9-8-16(24)14-20(19)25)30(23)18-6-4-3-5-7-18/h3-9,14,17H,10-13,15H2,1-2H3.
What are the key properties of 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide?
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide has a molecular weight of 490.46 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide is sourced from PubChem (CID 112768368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).