4-[4-Benzyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine

C20H21FN4OS — CID 8203465

IUPAC4-[4-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
SMILESC1COCCN1C2=NN=C(N2CC3=CC=CC=C3)SCC4=CC(=CC=C4)F
InChIInChI=1S/C20H21FN4OS/c21-18-8-4-7-17(13-18)15-27-20-23-22-19(24-9-11-26-12-10-24)25(20)14-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2
InChIKeyQINZGERVLVAYMI-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.50
Rot. Bonds6

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

4-[4-Benzyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine (PubChem CID 8203465) has the molecular formula C20H21FN4OS and a molecular weight of 384.50 g/mol. Its IUPAC name is 4-[4-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[4-Benzyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
PubChem CID8203465
Molecular FormulaC20H21FN4OS
Molecular Weight384.50 g/mol
Exact Mass384.14
IUPAC Name4-[4-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
SMILESC1COCCN1C2=NN=C(N2CC3=CC=CC=C3)SCC4=CC(=CC=C4)F
InChIInChI=1S/C20H21FN4OS/c21-18-8-4-7-17(13-18)15-27-20-23-22-19(24-9-11-26-12-10-24)25(20)14-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2
InChIKeyQINZGERVLVAYMI-UHFFFAOYSA-N
XLogP3.50
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity448

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-Benzyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[4-Benzyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine (CID 8203465) is 4-[4-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[4-Benzyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[4-Benzyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine is C1COCCN1C2=NN=C(N2CC3=CC=CC=C3)SCC4=CC(=CC=C4)F.
What is the InChIKey of 4-[4-Benzyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
The InChIKey is QINZGERVLVAYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4OS/c21-18-8-4-7-17(13-18)15-27-20-23-22-19(24-9-11-26-12-10-24)25(20)14-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2.
What are the key properties of 4-[4-Benzyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine?
4-[4-Benzyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine has a molecular weight of 384.50 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-Benzyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 8203465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).