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

C23H27Cl2N5OS — CID 112792869

IUPAC2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]acetamide
SMILESCN(C)CC(C)(C)CNC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1
InChIInChI=1S/C23H27Cl2N5OS/c1-23(2,15-29(3)4)14-26-20(31)13-32-22-28-27-21(18-11-10-16(24)12-19(18)25)30(22)17-8-6-5-7-9-17/h5-12H,13-15H2,1-4H3,(H,26,31)
InChIKeyQJXRYMOSFMOHHZ-UHFFFAOYSA-N
MW492.48 g/mol
LogP5.04
Rot. Bonds9

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

2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]acetamide (PubChem CID 112792869) has the molecular formula C23H27Cl2N5OS and a molecular weight of 492.48 g/mol. Its IUPAC name is 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]acetamide
PubChem CID112792869
Molecular FormulaC23H27Cl2N5OS
Molecular Weight492.48 g/mol
Exact Mass491.13
IUPAC Name2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]acetamide
SMILESCN(C)CC(C)(C)CNC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1
InChIInChI=1S/C23H27Cl2N5OS/c1-23(2,15-29(3)4)14-26-20(31)13-32-22-28-27-21(18-11-10-16(24)12-19(18)25)30(22)17-8-6-5-7-9-17/h5-12H,13-15H2,1-4H3,(H,26,31)
InChIKeyQJXRYMOSFMOHHZ-UHFFFAOYSA-N
XLogP5.04
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.48
LogP ≤ 55.04
H-Bond Donors ≤ 51
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]-N-(3-methoxypropyl)acetamide
CID 41232336
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-(2,6-diethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 2411518
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(hydroxymethyl)phenyl]acetamide
CID 112766677
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 24565473
2-[[4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 16533684
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
CID 112768368
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 3443038
[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-anilino-2-oxopropanimidothioate
CID 6506095
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N',N'-dimethylacetohydrazide
CID 9179789
2-[[5-(5-chloro-2-methoxyphenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2481133

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]acetamide?
The IUPAC name of 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]acetamide (CID 112792869) is 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]acetamide.
What is the SMILES notation for 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]acetamide?
The canonical SMILES for 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]acetamide is CN(C)CC(C)(C)CNC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1.
What is the InChIKey of 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]acetamide?
The InChIKey is QJXRYMOSFMOHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N5OS/c1-23(2,15-29(3)4)14-26-20(31)13-32-22-28-27-21(18-11-10-16(24)12-19(18)25)30(22)17-8-6-5-7-9-17/h5-12H,13-15H2,1-4H3,(H,26,31).
What are the key properties of 2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]acetamide?
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]acetamide has a molecular weight of 492.48 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 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-[3-(dimethylamino)-2,2-dimethylpropyl]acetamide is sourced from PubChem (CID 112792869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).