[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone

C17H20FN5O2 — CID 126468434

IUPAC[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1CCCC1c1nc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C17H20FN5O2/c18-13-5-3-12(4-6-13)15-19-16(21-20-15)14-2-1-7-23(14)17(24)22-8-10-25-11-9-22/h3-6,14H,1-2,7-11H2,(H,19,20,21)
InChIKeyCQAOQIRJBHKZBG-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.20
Rot. Bonds2

About [2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone

[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone (PubChem CID 126468434) has the molecular formula C17H20FN5O2 and a molecular weight of 345.38 g/mol. Its IUPAC name is [2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone
PubChem CID126468434
Molecular FormulaC17H20FN5O2
Molecular Weight345.38 g/mol
Exact Mass345.16
IUPAC Name[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1CCCC1c1nc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C17H20FN5O2/c18-13-5-3-12(4-6-13)15-19-16(21-20-15)14-2-1-7-23(14)17(24)22-8-10-25-11-9-22/h3-6,14H,1-2,7-11H2,(H,19,20,21)
InChIKeyCQAOQIRJBHKZBG-UHFFFAOYSA-N
XLogP2.20
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone (CID 126468434) is [2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone is O=C(N1CCOCC1)N1CCCC1c1nc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of [2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is CQAOQIRJBHKZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O2/c18-13-5-3-12(4-6-13)15-19-16(21-20-15)14-2-1-7-23(14)17(24)22-8-10-25-11-9-22/h3-6,14H,1-2,7-11H2,(H,19,20,21).
What are the key properties of [2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone?
[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 345.38 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 126468434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).