2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-morpholin-4-ylphenyl)acetamide

C22H24ClN5O2S — CID 31242447

IUPAC2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-morpholin-4-ylphenyl)acetamide
SMILESCc1nnc(SCC(=O)Nc2cccc(Cl)c2N2CCOCC2)n1Cc1ccccc1
InChIInChI=1S/C22H24ClN5O2S/c1-16-25-26-22(28(16)14-17-6-3-2-4-7-17)31-15-20(29)24-19-9-5-8-18(23)21(19)27-10-12-30-13-11-27/h2-9H,10-15H2,1H3,(H,24,29)
InChIKeyMIQZHTXSRUNQSO-UHFFFAOYSA-N
MW457.99 g/mol
LogP3.86
Rot. Bonds7

About 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-morpholin-4-ylphenyl)acetamide

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-morpholin-4-ylphenyl)acetamide (PubChem CID 31242447) has the molecular formula C22H24ClN5O2S and a molecular weight of 457.99 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-morpholin-4-ylphenyl)acetamide
PubChem CID31242447
Molecular FormulaC22H24ClN5O2S
Molecular Weight457.99 g/mol
Exact Mass457.13
IUPAC Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-morpholin-4-ylphenyl)acetamide
SMILESCc1nnc(SCC(=O)Nc2cccc(Cl)c2N2CCOCC2)n1Cc1ccccc1
InChIInChI=1S/C22H24ClN5O2S/c1-16-25-26-22(28(16)14-17-6-3-2-4-7-17)31-15-20(29)24-19-9-5-8-18(23)21(19)27-10-12-30-13-11-27/h2-9H,10-15H2,1H3,(H,24,29)
InChIKeyMIQZHTXSRUNQSO-UHFFFAOYSA-N
XLogP3.86
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.99
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide
CID 30770911
N-(3-chloro-2-morpholin-4-ylphenyl)-2-(2-methylphenyl)sulfanylacetamide
CID 41270501
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
CID 2530193
2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 27780344
N-(3-chloro-2-morpholin-4-ylphenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 41269093
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 1136092
N-(3-chloro-2-morpholin-4-ylphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 3569422
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(ethoxymethyl)phenyl]acetamide
CID 86822587
1-benzyl-N-(3-chloro-2-morpholin-4-ylphenyl)triazole-4-carboxamide
CID 18153239
N-(3-chloro-2-morpholin-4-ylphenyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 134064845
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 1151547
N-(3-chloro-2-morpholin-4-ylphenyl)-2-(2H-triazol-4-ylsulfanyl)acetamide
CID 56735268

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-morpholin-4-ylphenyl)acetamide (CID 31242447) is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-morpholin-4-ylphenyl)acetamide is Cc1nnc(SCC(=O)Nc2cccc(Cl)c2N2CCOCC2)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-morpholin-4-ylphenyl)acetamide?
The InChIKey is MIQZHTXSRUNQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2S/c1-16-25-26-22(28(16)14-17-6-3-2-4-7-17)31-15-20(29)24-19-9-5-8-18(23)21(19)27-10-12-30-13-11-27/h2-9H,10-15H2,1H3,(H,24,29).
What are the key properties of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-morpholin-4-ylphenyl)acetamide?
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-morpholin-4-ylphenyl)acetamide has a molecular weight of 457.99 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 31242447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).