4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine

C20H20Cl2N4OS — CID 1009408

IUPAC4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
SMILESClc1cccc(Cl)c1CSc1nnc(CN2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C20H20Cl2N4OS/c21-17-7-4-8-18(22)16(17)14-28-20-24-23-19(13-25-9-11-27-12-10-25)26(20)15-5-2-1-3-6-15/h1-8H,9-14H2
InChIKeyKRQLDZUZHDOEEW-UHFFFAOYSA-N
MW435.38 g/mol
LogP4.70
Rot. Bonds6

About 4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine

4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine (PubChem CID 1009408) has the molecular formula C20H20Cl2N4OS and a molecular weight of 435.38 g/mol. Its IUPAC name is 4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
PubChem CID1009408
Molecular FormulaC20H20Cl2N4OS
Molecular Weight435.38 g/mol
Exact Mass434.07
IUPAC Name4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
SMILESClc1cccc(Cl)c1CSc1nnc(CN2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C20H20Cl2N4OS/c21-17-7-4-8-18(22)16(17)14-28-20-24-23-19(13-25-9-11-27-12-10-25)26(20)15-5-2-1-3-6-15/h1-8H,9-14H2
InChIKeyKRQLDZUZHDOEEW-UHFFFAOYSA-N
XLogP4.70
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine?
The IUPAC name of 4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine (CID 1009408) is 4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine.
What is the SMILES notation for 4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine?
The canonical SMILES for 4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine is Clc1cccc(Cl)c1CSc1nnc(CN2CCOCC2)n1-c1ccccc1.
What is the InChIKey of 4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine?
The InChIKey is KRQLDZUZHDOEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4OS/c21-17-7-4-8-18(22)16(17)14-28-20-24-23-19(13-25-9-11-27-12-10-25)26(20)15-5-2-1-3-6-15/h1-8H,9-14H2.
What are the key properties of 4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine?
4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine has a molecular weight of 435.38 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine is sourced from PubChem (CID 1009408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).