4-[4-(3-fluorophenyl)-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine

C19H20FN5OS — CID 46691876

IUPAC4-[4-(3-fluorophenyl)-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine
SMILESFc1cccc(-n2c(SCCc3ccccn3)nnc2N2CCOCC2)c1
InChIInChI=1S/C19H20FN5OS/c20-15-4-3-6-17(14-15)25-18(24-9-11-26-12-10-24)22-23-19(25)27-13-7-16-5-1-2-8-21-16/h1-6,8,14H,7,9-13H2
InChIKeyCCPJJTAAFZCGRD-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.97
Rot. Bonds6

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

4-[4-(3-fluorophenyl)-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine (PubChem CID 46691876) has the molecular formula C19H20FN5OS and a molecular weight of 385.47 g/mol. Its IUPAC name is 4-[4-(3-fluorophenyl)-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[4-(3-fluorophenyl)-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine
PubChem CID46691876
Molecular FormulaC19H20FN5OS
Molecular Weight385.47 g/mol
Exact Mass385.14
IUPAC Name4-[4-(3-fluorophenyl)-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine
SMILESFc1cccc(-n2c(SCCc3ccccn3)nnc2N2CCOCC2)c1
InChIInChI=1S/C19H20FN5OS/c20-15-4-3-6-17(14-15)25-18(24-9-11-26-12-10-24)22-23-19(25)27-13-7-16-5-1-2-8-21-16/h1-6,8,14H,7,9-13H2
InChIKeyCCPJJTAAFZCGRD-UHFFFAOYSA-N
XLogP2.97
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-fluorophenyl)-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[4-(3-fluorophenyl)-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine (CID 46691876) is 4-[4-(3-fluorophenyl)-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[4-(3-fluorophenyl)-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[4-(3-fluorophenyl)-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine is Fc1cccc(-n2c(SCCc3ccccn3)nnc2N2CCOCC2)c1.
What is the InChIKey of 4-[4-(3-fluorophenyl)-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine?
The InChIKey is CCPJJTAAFZCGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5OS/c20-15-4-3-6-17(14-15)25-18(24-9-11-26-12-10-24)22-23-19(25)27-13-7-16-5-1-2-8-21-16/h1-6,8,14H,7,9-13H2.
What are the key properties of 4-[4-(3-fluorophenyl)-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine?
4-[4-(3-fluorophenyl)-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine has a molecular weight of 385.47 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-fluorophenyl)-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 46691876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).