4-[4-ethyl-5-[4-(4-fluorophenoxy)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]morpholine

C18H19FN6O2S — CID 56575279

IUPAC4-[4-ethyl-5-[4-(4-fluorophenoxy)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]morpholine
SMILESCCn1c(Sc2nccc(Oc3ccc(F)cc3)n2)nnc1N1CCOCC1
InChIInChI=1S/C18H19FN6O2S/c1-2-25-17(24-9-11-26-12-10-24)22-23-18(25)28-16-20-8-7-15(21-16)27-14-5-3-13(19)4-6-14/h3-8H,2,9-12H2,1H3
InChIKeyIIKMHSHVUKGOLL-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.01
Rot. Bonds6

About 4-[4-ethyl-5-[4-(4-fluorophenoxy)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]morpholine

4-[4-ethyl-5-[4-(4-fluorophenoxy)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]morpholine (PubChem CID 56575279) has the molecular formula C18H19FN6O2S and a molecular weight of 402.46 g/mol. Its IUPAC name is 4-[4-ethyl-5-[4-(4-fluorophenoxy)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[4-ethyl-5-[4-(4-fluorophenoxy)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]morpholine
PubChem CID56575279
Molecular FormulaC18H19FN6O2S
Molecular Weight402.46 g/mol
Exact Mass402.13
IUPAC Name4-[4-ethyl-5-[4-(4-fluorophenoxy)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]morpholine
SMILESCCn1c(Sc2nccc(Oc3ccc(F)cc3)n2)nnc1N1CCOCC1
InChIInChI=1S/C18H19FN6O2S/c1-2-25-17(24-9-11-26-12-10-24)22-23-18(25)28-16-20-8-7-15(21-16)27-14-5-3-13(19)4-6-14/h3-8H,2,9-12H2,1H3
InChIKeyIIKMHSHVUKGOLL-UHFFFAOYSA-N
XLogP3.01
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-5-[4-(4-fluorophenoxy)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[4-ethyl-5-[4-(4-fluorophenoxy)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]morpholine (CID 56575279) is 4-[4-ethyl-5-[4-(4-fluorophenoxy)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[4-ethyl-5-[4-(4-fluorophenoxy)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[4-ethyl-5-[4-(4-fluorophenoxy)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]morpholine is CCn1c(Sc2nccc(Oc3ccc(F)cc3)n2)nnc1N1CCOCC1.
What is the InChIKey of 4-[4-ethyl-5-[4-(4-fluorophenoxy)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]morpholine?
The InChIKey is IIKMHSHVUKGOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6O2S/c1-2-25-17(24-9-11-26-12-10-24)22-23-18(25)28-16-20-8-7-15(21-16)27-14-5-3-13(19)4-6-14/h3-8H,2,9-12H2,1H3.
What are the key properties of 4-[4-ethyl-5-[4-(4-fluorophenoxy)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]morpholine?
4-[4-ethyl-5-[4-(4-fluorophenoxy)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]morpholine has a molecular weight of 402.46 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethyl-5-[4-(4-fluorophenoxy)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 56575279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).