3-[4-[4-(4-fluorophenyl)-3-hydroxybutyl]triazol-1-yl]-1-methylpyrrolidin-2-one

C17H21FN4O2 — CID 167812527

IUPAC3-[4-[4-(4-fluorophenyl)-3-hydroxybutyl]triazol-1-yl]-1-methylpyrrolidin-2-one
SMILESCN1CCC(n2cc(CCC(O)Cc3ccc(F)cc3)nn2)C1=O
InChIInChI=1S/C17H21FN4O2/c1-21-9-8-16(17(21)24)22-11-14(19-20-22)6-7-15(23)10-12-2-4-13(18)5-3-12/h2-5,11,15-16,23H,6-10H2,1H3
InChIKeyUVULTFFHNPAMBR-UHFFFAOYSA-N
MW332.38 g/mol
LogP1.36
Rot. Bonds6

About 3-[4-[4-(4-fluorophenyl)-3-hydroxybutyl]triazol-1-yl]-1-methylpyrrolidin-2-one

3-[4-[4-(4-fluorophenyl)-3-hydroxybutyl]triazol-1-yl]-1-methylpyrrolidin-2-one (PubChem CID 167812527) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 3-[4-[4-(4-fluorophenyl)-3-hydroxybutyl]triazol-1-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-[4-(4-fluorophenyl)-3-hydroxybutyl]triazol-1-yl]-1-methylpyrrolidin-2-one
PubChem CID167812527
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name3-[4-[4-(4-fluorophenyl)-3-hydroxybutyl]triazol-1-yl]-1-methylpyrrolidin-2-one
SMILESCN1CCC(n2cc(CCC(O)Cc3ccc(F)cc3)nn2)C1=O
InChIInChI=1S/C17H21FN4O2/c1-21-9-8-16(17(21)24)22-11-14(19-20-22)6-7-15(23)10-12-2-4-13(18)5-3-12/h2-5,11,15-16,23H,6-10H2,1H3
InChIKeyUVULTFFHNPAMBR-UHFFFAOYSA-N
XLogP1.36
TPSA71.25 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 ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-fluorophenyl)-3-hydroxybutyl]triazol-1-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[4-[4-(4-fluorophenyl)-3-hydroxybutyl]triazol-1-yl]-1-methylpyrrolidin-2-one (CID 167812527) is 3-[4-[4-(4-fluorophenyl)-3-hydroxybutyl]triazol-1-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[4-[4-(4-fluorophenyl)-3-hydroxybutyl]triazol-1-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[4-[4-(4-fluorophenyl)-3-hydroxybutyl]triazol-1-yl]-1-methylpyrrolidin-2-one is CN1CCC(n2cc(CCC(O)Cc3ccc(F)cc3)nn2)C1=O.
What is the InChIKey of 3-[4-[4-(4-fluorophenyl)-3-hydroxybutyl]triazol-1-yl]-1-methylpyrrolidin-2-one?
The InChIKey is UVULTFFHNPAMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-21-9-8-16(17(21)24)22-11-14(19-20-22)6-7-15(23)10-12-2-4-13(18)5-3-12/h2-5,11,15-16,23H,6-10H2,1H3.
What are the key properties of 3-[4-[4-(4-fluorophenyl)-3-hydroxybutyl]triazol-1-yl]-1-methylpyrrolidin-2-one?
3-[4-[4-(4-fluorophenyl)-3-hydroxybutyl]triazol-1-yl]-1-methylpyrrolidin-2-one has a molecular weight of 332.38 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-fluorophenyl)-3-hydroxybutyl]triazol-1-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 167812527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).