2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

C21H20Cl2N4O2S — CID 42741939

IUPAC2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESO=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)c(Cl)c1)N1CCOCC1
InChIInChI=1S/C21H20Cl2N4O2S/c22-17-7-6-16(13-18(17)23)27-19(12-15-4-2-1-3-5-15)24-25-21(27)30-14-20(28)26-8-10-29-11-9-26/h1-7,13H,8-12,14H2
InChIKeyQPABQLXZYNAFGF-UHFFFAOYSA-N
MW463.39 g/mol
LogP4.12
Rot. Bonds6

About 2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 42741939) has the molecular formula C21H20Cl2N4O2S and a molecular weight of 463.39 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
PubChem CID42741939
Molecular FormulaC21H20Cl2N4O2S
Molecular Weight463.39 g/mol
Exact Mass462.07
IUPAC Name2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESO=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)c(Cl)c1)N1CCOCC1
InChIInChI=1S/C21H20Cl2N4O2S/c22-17-7-6-16(13-18(17)23)27-19(12-15-4-2-1-3-5-15)24-25-21(27)30-14-20(28)26-8-10-29-11-9-26/h1-7,13H,8-12,14H2
InChIKeyQPABQLXZYNAFGF-UHFFFAOYSA-N
XLogP4.12
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.39
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone with MolForge

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Related Compounds

4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one
CID 3604810
5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)pentan-1-one
CID 42741963
4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)butan-1-one
CID 42741996
5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]pentan-1-one
CID 4303313
2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 3181027
5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpentan-1-one
CID 42742605
2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 16506223
4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperazin-1-yl)butan-1-one
CID 42741272
1-(4-benzylpiperazin-1-yl)-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42742470
2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2983941
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 42741847
2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2813138

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 42741939) is 2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)c(Cl)c1)N1CCOCC1.
What is the InChIKey of 2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is QPABQLXZYNAFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O2S/c22-17-7-6-16(13-18(17)23)27-19(12-15-4-2-1-3-5-15)24-25-21(27)30-14-20(28)26-8-10-29-11-9-26/h1-7,13H,8-12,14H2.
What are the key properties of 2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 463.39 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 42741939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).