4-[5-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1H-1,2,4-triazol-3-yl]morpholine

C17H21FN4O2 — CID 163488688

IUPAC4-[5-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1H-1,2,4-triazol-3-yl]morpholine
SMILESCC/C(=C\F)COc1ccc(-c2nc(N3CCOCC3)n[nH]2)cc1
InChIInChI=1S/C17H21FN4O2/c1-2-13(11-18)12-24-15-5-3-14(4-6-15)16-19-17(21-20-16)22-7-9-23-10-8-22/h3-6,11H,2,7-10,12H2,1H3,(H,19,20,21)/b13-11+
InChIKeyCKTBYLPWBNEYOP-ACCUITESSA-N
MW332.38 g/mol
LogP2.95
Rot. Bonds6

About 4-[5-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1H-1,2,4-triazol-3-yl]morpholine

4-[5-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1H-1,2,4-triazol-3-yl]morpholine (PubChem CID 163488688) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 4-[5-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1H-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[5-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1H-1,2,4-triazol-3-yl]morpholine
PubChem CID163488688
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name4-[5-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1H-1,2,4-triazol-3-yl]morpholine
SMILESCC/C(=C\F)COc1ccc(-c2nc(N3CCOCC3)n[nH]2)cc1
InChIInChI=1S/C17H21FN4O2/c1-2-13(11-18)12-24-15-5-3-14(4-6-15)16-19-17(21-20-16)22-7-9-23-10-8-22/h3-6,11H,2,7-10,12H2,1H3,(H,19,20,21)/b13-11+
InChIKeyCKTBYLPWBNEYOP-ACCUITESSA-N
XLogP2.95
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1H-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[5-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1H-1,2,4-triazol-3-yl]morpholine (CID 163488688) is 4-[5-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1H-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[5-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1H-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[5-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1H-1,2,4-triazol-3-yl]morpholine is CC/C(=C\F)COc1ccc(-c2nc(N3CCOCC3)n[nH]2)cc1.
What is the InChIKey of 4-[5-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1H-1,2,4-triazol-3-yl]morpholine?
The InChIKey is CKTBYLPWBNEYOP-ACCUITESSA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-2-13(11-18)12-24-15-5-3-14(4-6-15)16-19-17(21-20-16)22-7-9-23-10-8-22/h3-6,11H,2,7-10,12H2,1H3,(H,19,20,21)/b13-11+.
What are the key properties of 4-[5-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1H-1,2,4-triazol-3-yl]morpholine?
4-[5-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1H-1,2,4-triazol-3-yl]morpholine has a molecular weight of 332.38 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1H-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 163488688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).