4-[4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]butan-2-yl]morpholine

C16H20F2N4O — CID 131896049

IUPAC4-[4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]butan-2-yl]morpholine
SMILESCC(CCc1nc(-c2ccc(F)c(F)c2)n[nH]1)N1CCOCC1
InChIInChI=1S/C16H20F2N4O/c1-11(22-6-8-23-9-7-22)2-5-15-19-16(21-20-15)12-3-4-13(17)14(18)10-12/h3-4,10-11H,2,5-9H2,1H3,(H,19,20,21)
InChIKeyAVVRALYZBWOIOG-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.40
Rot. Bonds5

About 4-[4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]butan-2-yl]morpholine

4-[4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]butan-2-yl]morpholine (PubChem CID 131896049) has the molecular formula C16H20F2N4O and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-[4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]butan-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]butan-2-yl]morpholine
PubChem CID131896049
Molecular FormulaC16H20F2N4O
Molecular Weight322.36 g/mol
Exact Mass322.16
IUPAC Name4-[4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]butan-2-yl]morpholine
SMILESCC(CCc1nc(-c2ccc(F)c(F)c2)n[nH]1)N1CCOCC1
InChIInChI=1S/C16H20F2N4O/c1-11(22-6-8-23-9-7-22)2-5-15-19-16(21-20-15)12-3-4-13(17)14(18)10-12/h3-4,10-11H,2,5-9H2,1H3,(H,19,20,21)
InChIKeyAVVRALYZBWOIOG-UHFFFAOYSA-N
XLogP2.40
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]butan-2-yl]morpholine?
The IUPAC name of 4-[4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]butan-2-yl]morpholine (CID 131896049) is 4-[4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]butan-2-yl]morpholine.
What is the SMILES notation for 4-[4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]butan-2-yl]morpholine?
The canonical SMILES for 4-[4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]butan-2-yl]morpholine is CC(CCc1nc(-c2ccc(F)c(F)c2)n[nH]1)N1CCOCC1.
What is the InChIKey of 4-[4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]butan-2-yl]morpholine?
The InChIKey is AVVRALYZBWOIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N4O/c1-11(22-6-8-23-9-7-22)2-5-15-19-16(21-20-15)12-3-4-13(17)14(18)10-12/h3-4,10-11H,2,5-9H2,1H3,(H,19,20,21).
What are the key properties of 4-[4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]butan-2-yl]morpholine?
4-[4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]butan-2-yl]morpholine has a molecular weight of 322.36 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]butan-2-yl]morpholine is sourced from PubChem (CID 131896049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).