2-[[4-(2-chlorophenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide

C23H20ClN5OS — CID 43813104

IUPAC2-[[4-(2-chlorophenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccn2)n1-c1ccccc1Cl
InChIInChI=1S/C23H20ClN5OS/c1-15-8-7-9-16(2)21(15)26-20(30)14-31-23-28-27-22(18-11-5-6-13-25-18)29(23)19-12-4-3-10-17(19)24/h3-13H,14H2,1-2H3,(H,26,30)
InChIKeyMWBSLIHDOMHRPC-UHFFFAOYSA-N
MW449.97 g/mol
LogP5.33
Rot. Bonds6

About 2-[[4-(2-chlorophenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide

2-[[4-(2-chlorophenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 43813104) has the molecular formula C23H20ClN5OS and a molecular weight of 449.97 g/mol. Its IUPAC name is 2-[[4-(2-chlorophenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(2-chlorophenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID43813104
Molecular FormulaC23H20ClN5OS
Molecular Weight449.97 g/mol
Exact Mass449.11
IUPAC Name2-[[4-(2-chlorophenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccn2)n1-c1ccccc1Cl
InChIInChI=1S/C23H20ClN5OS/c1-15-8-7-9-16(2)21(15)26-20(30)14-31-23-28-27-22(18-11-5-6-13-25-18)29(23)19-12-4-3-10-17(19)24/h3-13H,14H2,1-2H3,(H,26,30)
InChIKeyMWBSLIHDOMHRPC-UHFFFAOYSA-N
XLogP5.33
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.97
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(2-chlorophenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide with MolForge

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Related Compounds

N-(2,6-dichlorophenyl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 60518272
2-[[4-(2,3-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1456114
2-[[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 27763489
N-(2-ethyl-6-methylphenyl)-2-[(4-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1456164
N-tert-butyl-2-[[4-(2-ethoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1456240
2-[[4-(4-chlorophenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 2033561
N-(2-ethylphenyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1456061
2-[[4-(2,4-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 47058654
N-tert-butyl-2-[[4-(2,5-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1456270
2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 43813012
N-(2-bromophenyl)-2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2041138
2-[[4-(2,4-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 43813046

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chlorophenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[[4-(2-chlorophenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide (CID 43813104) is 2-[[4-(2-chlorophenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[4-(2-chlorophenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[4-(2-chlorophenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccn2)n1-c1ccccc1Cl.
What is the InChIKey of 2-[[4-(2-chlorophenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is MWBSLIHDOMHRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5OS/c1-15-8-7-9-16(2)21(15)26-20(30)14-31-23-28-27-22(18-11-5-6-13-25-18)29(23)19-12-4-3-10-17(19)24/h3-13H,14H2,1-2H3,(H,26,30).
What are the key properties of 2-[[4-(2-chlorophenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
2-[[4-(2-chlorophenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 449.97 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chlorophenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 43813104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).