2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-methylacetamide

C22H22Cl2N4OS — CID 55839719

IUPAC2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-methylacetamide
SMILESCN(CC1CC1)C(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1
InChIInChI=1S/C22H22Cl2N4OS/c1-27(12-16-7-8-16)20(29)14-30-22-26-25-21(18-10-9-17(23)11-19(18)24)28(22)13-15-5-3-2-4-6-15/h2-6,9-11,16H,7-8,12-14H2,1H3
InChIKeyBXJQMHBFWOYDAV-UHFFFAOYSA-N
MW461.42 g/mol
LogP5.26
Rot. Bonds8

About 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-methylacetamide

2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-methylacetamide (PubChem CID 55839719) has the molecular formula C22H22Cl2N4OS and a molecular weight of 461.42 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-methylacetamide
PubChem CID55839719
Molecular FormulaC22H22Cl2N4OS
Molecular Weight461.42 g/mol
Exact Mass460.09
IUPAC Name2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-methylacetamide
SMILESCN(CC1CC1)C(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1
InChIInChI=1S/C22H22Cl2N4OS/c1-27(12-16-7-8-16)20(29)14-30-22-26-25-21(18-10-9-17(23)11-19(18)24)28(22)13-15-5-3-2-4-6-15/h2-6,9-11,16H,7-8,12-14H2,1H3
InChIKeyBXJQMHBFWOYDAV-UHFFFAOYSA-N
XLogP5.26
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.42
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 7571390
2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxan-4-yl)acetamide
CID 60533441
3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzamide
CID 55980174
4-benzyl-3-(2,4-dichlorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole
CID 55329437
3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 4856967
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-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 7725629
(3R,5S)-3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 40987767
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2432345
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1106133
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 41183664
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 7989221

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-methylacetamide?
The IUPAC name of 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-methylacetamide (CID 55839719) is 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-methylacetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-methylacetamide?
The canonical SMILES for 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-methylacetamide is CN(CC1CC1)C(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1.
What is the InChIKey of 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-methylacetamide?
The InChIKey is BXJQMHBFWOYDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4OS/c1-27(12-16-7-8-16)20(29)14-30-22-26-25-21(18-10-9-17(23)11-19(18)24)28(22)13-15-5-3-2-4-6-15/h2-6,9-11,16H,7-8,12-14H2,1H3.
What are the key properties of 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-methylacetamide?
2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-methylacetamide has a molecular weight of 461.42 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-methylacetamide is sourced from PubChem (CID 55839719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).