N-(5-chloro-2-methylphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H24ClN5OS — CID 112777412

IUPACN-(5-chloro-2-methylphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CSc1nnc(CN2CCCC2)n1-c1ccccc1
InChIInChI=1S/C22H24ClN5OS/c1-16-9-10-17(23)13-19(16)24-21(29)15-30-22-26-25-20(14-27-11-5-6-12-27)28(22)18-7-3-2-4-8-18/h2-4,7-10,13H,5-6,11-12,14-15H2,1H3,(H,24,29)
InChIKeyOUTDVMNLIJQRPM-UHFFFAOYSA-N
MW441.99 g/mol
LogP4.56
Rot. Bonds7

About N-(5-chloro-2-methylphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-chloro-2-methylphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 112777412) has the molecular formula C22H24ClN5OS and a molecular weight of 441.99 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID112777412
Molecular FormulaC22H24ClN5OS
Molecular Weight441.99 g/mol
Exact Mass441.14
IUPAC NameN-(5-chloro-2-methylphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CSc1nnc(CN2CCCC2)n1-c1ccccc1
InChIInChI=1S/C22H24ClN5OS/c1-16-9-10-17(23)13-19(16)24-21(29)15-30-22-26-25-20(14-27-11-5-6-12-27)28(22)18-7-3-2-4-8-18/h2-4,7-10,13H,5-6,11-12,14-15H2,1H3,(H,24,29)
InChIKeyOUTDVMNLIJQRPM-UHFFFAOYSA-N
XLogP4.56
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.99
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-dichlorophenyl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126215009
N-(3,5-dichloro-2-pyridinyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17432771
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16571494
N-(5-chloro-2-methylphenyl)-2-[[5-(2-chlorophenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5095562
2,5-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910965
N-(tert-butylcarbamoyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515181
N-(2,5-dimethylphenyl)-2-phenyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17432882
2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912084
N-(3-fluoro-4-methylphenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515566
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42979495
N-(5-chloro-2-methylphenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2193505
N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2229588

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 112777412) is N-(5-chloro-2-methylphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(Cl)cc1NC(=O)CSc1nnc(CN2CCCC2)n1-c1ccccc1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OUTDVMNLIJQRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5OS/c1-16-9-10-17(23)13-19(16)24-21(29)15-30-22-26-25-20(14-27-11-5-6-12-27)28(22)18-7-3-2-4-8-18/h2-4,7-10,13H,5-6,11-12,14-15H2,1H3,(H,24,29).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-chloro-2-methylphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 441.99 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 112777412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).