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

C19H23FN6OS — CID 71910506

IUPAC4-[2-[3-(4-fluorophenyl)-5-(2-imidazol-1-ylethylsulfanyl)-1,2,4-triazol-4-yl]ethyl]morpholine
SMILESFc1ccc(-c2nnc(SCCn3ccnc3)n2CCN2CCOCC2)cc1
InChIInChI=1S/C19H23FN6OS/c20-17-3-1-16(2-4-17)18-22-23-19(28-14-11-25-6-5-21-15-25)26(18)8-7-24-9-12-27-13-10-24/h1-6,15H,7-14H2
InChIKeyPQYUVAUTCPJKDC-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.41
Rot. Bonds8

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

4-[2-[3-(4-fluorophenyl)-5-(2-imidazol-1-ylethylsulfanyl)-1,2,4-triazol-4-yl]ethyl]morpholine (PubChem CID 71910506) has the molecular formula C19H23FN6OS and a molecular weight of 402.50 g/mol. Its IUPAC name is 4-[2-[3-(4-fluorophenyl)-5-(2-imidazol-1-ylethylsulfanyl)-1,2,4-triazol-4-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[3-(4-fluorophenyl)-5-(2-imidazol-1-ylethylsulfanyl)-1,2,4-triazol-4-yl]ethyl]morpholine
PubChem CID71910506
Molecular FormulaC19H23FN6OS
Molecular Weight402.50 g/mol
Exact Mass402.16
IUPAC Name4-[2-[3-(4-fluorophenyl)-5-(2-imidazol-1-ylethylsulfanyl)-1,2,4-triazol-4-yl]ethyl]morpholine
SMILESFc1ccc(-c2nnc(SCCn3ccnc3)n2CCN2CCOCC2)cc1
InChIInChI=1S/C19H23FN6OS/c20-17-3-1-16(2-4-17)18-22-23-19(28-14-11-25-6-5-21-15-25)26(18)8-7-24-9-12-27-13-10-24/h1-6,15H,7-14H2
InChIKeyPQYUVAUTCPJKDC-UHFFFAOYSA-N
XLogP2.41
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(4-fluorophenyl)-5-(2-imidazol-1-ylethylsulfanyl)-1,2,4-triazol-4-yl]ethyl]morpholine?
The IUPAC name of 4-[2-[3-(4-fluorophenyl)-5-(2-imidazol-1-ylethylsulfanyl)-1,2,4-triazol-4-yl]ethyl]morpholine (CID 71910506) is 4-[2-[3-(4-fluorophenyl)-5-(2-imidazol-1-ylethylsulfanyl)-1,2,4-triazol-4-yl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[3-(4-fluorophenyl)-5-(2-imidazol-1-ylethylsulfanyl)-1,2,4-triazol-4-yl]ethyl]morpholine?
The canonical SMILES for 4-[2-[3-(4-fluorophenyl)-5-(2-imidazol-1-ylethylsulfanyl)-1,2,4-triazol-4-yl]ethyl]morpholine is Fc1ccc(-c2nnc(SCCn3ccnc3)n2CCN2CCOCC2)cc1.
What is the InChIKey of 4-[2-[3-(4-fluorophenyl)-5-(2-imidazol-1-ylethylsulfanyl)-1,2,4-triazol-4-yl]ethyl]morpholine?
The InChIKey is PQYUVAUTCPJKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6OS/c20-17-3-1-16(2-4-17)18-22-23-19(28-14-11-25-6-5-21-15-25)26(18)8-7-24-9-12-27-13-10-24/h1-6,15H,7-14H2.
What are the key properties of 4-[2-[3-(4-fluorophenyl)-5-(2-imidazol-1-ylethylsulfanyl)-1,2,4-triazol-4-yl]ethyl]morpholine?
4-[2-[3-(4-fluorophenyl)-5-(2-imidazol-1-ylethylsulfanyl)-1,2,4-triazol-4-yl]ethyl]morpholine has a molecular weight of 402.50 g/mol, XLogP of 2.41, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(4-fluorophenyl)-5-(2-imidazol-1-ylethylsulfanyl)-1,2,4-triazol-4-yl]ethyl]morpholine is sourced from PubChem (CID 71910506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).