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

C23H20ClN5O3S — CID 2045890

IUPAC2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C23H20ClN5O3S/c1-31-18-9-10-19(20(12-18)32-2)26-21(30)14-33-23-28-27-22(15-4-3-11-25-13-15)29(23)17-7-5-16(24)6-8-17/h3-13H,14H2,1-2H3,(H,26,30)
InChIKeyOKNITKVKVKYKGP-UHFFFAOYSA-N
MW481.97 g/mol
LogP4.73
Rot. Bonds8

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

2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide (PubChem CID 2045890) has the molecular formula C23H20ClN5O3S and a molecular weight of 481.97 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
PubChem CID2045890
Molecular FormulaC23H20ClN5O3S
Molecular Weight481.97 g/mol
Exact Mass481.10
IUPAC Name2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C23H20ClN5O3S/c1-31-18-9-10-19(20(12-18)32-2)26-21(30)14-33-23-28-27-22(15-4-3-11-25-13-15)29(23)17-7-5-16(24)6-8-17/h3-13H,14H2,1-2H3,(H,26,30)
InChIKeyOKNITKVKVKYKGP-UHFFFAOYSA-N
XLogP4.73
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.97
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3144783
2-[[5-(2-chlorophenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 2043134
N-(2-ethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2046063
N-(2-bromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3952151
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 4527537
N-(2,4-dimethoxyphenyl)-2-[[5-(4-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3824791
N-(4-chloro-2-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2043751
N-(3-fluoro-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4201532
2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 1386623
N-(3,5-dimethoxyphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5095561
1-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2038592
N-(2,6-dimethylphenyl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3214539

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide (CID 2045890) is 2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide?
The InChIKey is OKNITKVKVKYKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3S/c1-31-18-9-10-19(20(12-18)32-2)26-21(30)14-33-23-28-27-22(15-4-3-11-25-13-15)29(23)17-7-5-16(24)6-8-17/h3-13H,14H2,1-2H3,(H,26,30).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide?
2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide has a molecular weight of 481.97 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 2045890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).