2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

C23H25ClN4O4S — CID 16506223

IUPAC2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCOc1ccc(OCc2nnc(SCC(=O)N3CCOCC3)n2-c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C23H25ClN4O4S/c1-16-3-4-17(13-20(16)24)28-21(14-32-19-7-5-18(30-2)6-8-19)25-26-23(28)33-15-22(29)27-9-11-31-12-10-27/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyIITLHYXELUEMEX-UHFFFAOYSA-N
MW489.00 g/mol
LogP3.77
Rot. Bonds8

About 2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 16506223) has the molecular formula C23H25ClN4O4S and a molecular weight of 489.00 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
PubChem CID16506223
Molecular FormulaC23H25ClN4O4S
Molecular Weight489.00 g/mol
Exact Mass488.13
IUPAC Name2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCOc1ccc(OCc2nnc(SCC(=O)N3CCOCC3)n2-c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C23H25ClN4O4S/c1-16-3-4-17(13-20(16)24)28-21(14-32-19-7-5-18(30-2)6-8-19)25-26-23(28)33-15-22(29)27-9-11-31-12-10-27/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyIITLHYXELUEMEX-UHFFFAOYSA-N
XLogP3.77
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.00
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone
CID 2475840
2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 42741939
2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 16506218
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 2039776
2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 18569965
2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 25239261
N-(5-chloro-2-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3431395
(3R)-3-[[4-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 95705177
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2042069
5-[1-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole
CID 60514261
2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 3855021
2-[[4-(4-ethoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154820

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 16506223) is 2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is COc1ccc(OCc2nnc(SCC(=O)N3CCOCC3)n2-c2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of 2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is IITLHYXELUEMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4S/c1-16-3-4-17(13-20(16)24)28-21(14-32-19-7-5-18(30-2)6-8-19)25-26-23(28)33-15-22(29)27-9-11-31-12-10-27/h3-8,13H,9-12,14-15H2,1-2H3.
What are the key properties of 2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 489.00 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 16506223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).