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

C18H18FN5OS — CID 35193250

IUPAC4-[4-(3-fluorophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]morpholine
SMILESFc1cccc(-n2c(SCc3cccnc3)nnc2N2CCOCC2)c1
InChIInChI=1S/C18H18FN5OS/c19-15-4-1-5-16(11-15)24-17(23-7-9-25-10-8-23)21-22-18(24)26-13-14-3-2-6-20-12-14/h1-6,11-12H,7-10,13H2
InChIKeyXFRIXDUVXGOUOF-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.93
Rot. Bonds5

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

4-[4-(3-fluorophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]morpholine (PubChem CID 35193250) has the molecular formula C18H18FN5OS and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-[4-(3-fluorophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[4-(3-fluorophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]morpholine
PubChem CID35193250
Molecular FormulaC18H18FN5OS
Molecular Weight371.44 g/mol
Exact Mass371.12
IUPAC Name4-[4-(3-fluorophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]morpholine
SMILESFc1cccc(-n2c(SCc3cccnc3)nnc2N2CCOCC2)c1
InChIInChI=1S/C18H18FN5OS/c19-15-4-1-5-16(11-15)24-17(23-7-9-25-10-8-23)21-22-18(24)26-13-14-3-2-6-20-12-14/h1-6,11-12H,7-10,13H2
InChIKeyXFRIXDUVXGOUOF-UHFFFAOYSA-N
XLogP2.93
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.93
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-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[4-(3-fluorophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]morpholine (CID 35193250) is 4-[4-(3-fluorophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[4-(3-fluorophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[4-(3-fluorophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]morpholine is Fc1cccc(-n2c(SCc3cccnc3)nnc2N2CCOCC2)c1.
What is the InChIKey of 4-[4-(3-fluorophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]morpholine?
The InChIKey is XFRIXDUVXGOUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5OS/c19-15-4-1-5-16(11-15)24-17(23-7-9-25-10-8-23)21-22-18(24)26-13-14-3-2-6-20-12-14/h1-6,11-12H,7-10,13H2.
What are the key properties of 4-[4-(3-fluorophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]morpholine?
4-[4-(3-fluorophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]morpholine has a molecular weight of 371.44 g/mol, XLogP of 2.93, 5 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-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 35193250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).