1-[2-[2-(2-fluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one

C19H25FN4O — CID 50974556

IUPAC1-[2-[2-(2-fluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCCC1c1nc(CC(C)C)nn1-c1ccccc1F
InChIInChI=1S/C19H25FN4O/c1-4-18(25)23-11-7-10-16(23)19-21-17(12-13(2)3)22-24(19)15-9-6-5-8-14(15)20/h5-6,8-9,13,16H,4,7,10-12H2,1-3H3
InChIKeyBTKKERMOLAKKQS-UHFFFAOYSA-N
MW344.43 g/mol
LogP3.68
Rot. Bonds5

About 1-[2-[2-(2-fluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one

1-[2-[2-(2-fluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 50974556) has the molecular formula C19H25FN4O and a molecular weight of 344.43 g/mol. Its IUPAC name is 1-[2-[2-(2-fluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-[2-(2-fluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID50974556
Molecular FormulaC19H25FN4O
Molecular Weight344.43 g/mol
Exact Mass344.20
IUPAC Name1-[2-[2-(2-fluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCCC1c1nc(CC(C)C)nn1-c1ccccc1F
InChIInChI=1S/C19H25FN4O/c1-4-18(25)23-11-7-10-16(23)19-21-17(12-13(2)3)22-24(19)15-9-6-5-8-14(15)20/h5-6,8-9,13,16H,4,7,10-12H2,1-3H3
InChIKeyBTKKERMOLAKKQS-UHFFFAOYSA-N
XLogP3.68
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-fluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[2-[2-(2-fluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one (CID 50974556) is 1-[2-[2-(2-fluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[2-[2-(2-fluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[2-[2-(2-fluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCCC1c1nc(CC(C)C)nn1-c1ccccc1F.
What is the InChIKey of 1-[2-[2-(2-fluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is BTKKERMOLAKKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O/c1-4-18(25)23-11-7-10-16(23)19-21-17(12-13(2)3)22-24(19)15-9-6-5-8-14(15)20/h5-6,8-9,13,16H,4,7,10-12H2,1-3H3.
What are the key properties of 1-[2-[2-(2-fluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one?
1-[2-[2-(2-fluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 344.43 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-fluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 50974556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).