4-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine

C15H18Cl2N4OS — CID 2214300

IUPAC4-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
SMILESCn1c(CN2CCOCC2)nnc1SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H18Cl2N4OS/c1-20-14(9-21-4-6-22-7-5-21)18-19-15(20)23-10-11-2-3-12(16)13(17)8-11/h2-3,8H,4-7,9-10H2,1H3
InChIKeyIRTWJSPAENHLRK-UHFFFAOYSA-N
MW373.31 g/mol
LogP3.25
Rot. Bonds5

About 4-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine

4-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine (PubChem CID 2214300) has the molecular formula C15H18Cl2N4OS and a molecular weight of 373.31 g/mol. Its IUPAC name is 4-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
PubChem CID2214300
Molecular FormulaC15H18Cl2N4OS
Molecular Weight373.31 g/mol
Exact Mass372.06
IUPAC Name4-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
SMILESCn1c(CN2CCOCC2)nnc1SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H18Cl2N4OS/c1-20-14(9-21-4-6-22-7-5-21)18-19-15(20)23-10-11-2-3-12(16)13(17)8-11/h2-3,8H,4-7,9-10H2,1H3
InChIKeyIRTWJSPAENHLRK-UHFFFAOYSA-N
XLogP3.25
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.31
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine?
The IUPAC name of 4-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine (CID 2214300) is 4-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine.
What is the SMILES notation for 4-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine?
The canonical SMILES for 4-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine is Cn1c(CN2CCOCC2)nnc1SCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine?
The InChIKey is IRTWJSPAENHLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N4OS/c1-20-14(9-21-4-6-22-7-5-21)18-19-15(20)23-10-11-2-3-12(16)13(17)8-11/h2-3,8H,4-7,9-10H2,1H3.
What are the key properties of 4-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine?
4-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine has a molecular weight of 373.31 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine is sourced from PubChem (CID 2214300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).