[(2S,4S)-1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidin-2-yl]methanol

C13H21FN4O — CID 128986819

IUPAC[(2S,4S)-1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidin-2-yl]methanol
SMILESCn1c(CN2C[C@@H](F)C[C@H]2CO)nnc1C1CCC1
InChIInChI=1S/C13H21FN4O/c1-17-12(15-16-13(17)9-3-2-4-9)7-18-6-10(14)5-11(18)8-19/h9-11,19H,2-8H2,1H3/t10-,11-/m0/s1
InChIKeyITCKTNMXCIAFBD-QWRGUYRKSA-N
MW268.34 g/mol
LogP0.99
Rot. Bonds4

About [(2S,4S)-1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidin-2-yl]methanol

[(2S,4S)-1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidin-2-yl]methanol (PubChem CID 128986819) has the molecular formula C13H21FN4O and a molecular weight of 268.34 g/mol. Its IUPAC name is [(2S,4S)-1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4S)-1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidin-2-yl]methanol
PubChem CID128986819
Molecular FormulaC13H21FN4O
Molecular Weight268.34 g/mol
Exact Mass268.17
IUPAC Name[(2S,4S)-1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidin-2-yl]methanol
SMILESCn1c(CN2C[C@@H](F)C[C@H]2CO)nnc1C1CCC1
InChIInChI=1S/C13H21FN4O/c1-17-12(15-16-13(17)9-3-2-4-9)7-18-6-10(14)5-11(18)8-19/h9-11,19H,2-8H2,1H3/t10-,11-/m0/s1
InChIKeyITCKTNMXCIAFBD-QWRGUYRKSA-N
XLogP0.99
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,4S)-1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidin-2-yl]methanol (CID 128986819) is [(2S,4S)-1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,4S)-1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,4S)-1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidin-2-yl]methanol is Cn1c(CN2C[C@@H](F)C[C@H]2CO)nnc1C1CCC1.
What is the InChIKey of [(2S,4S)-1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidin-2-yl]methanol?
The InChIKey is ITCKTNMXCIAFBD-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H21FN4O/c1-17-12(15-16-13(17)9-3-2-4-9)7-18-6-10(14)5-11(18)8-19/h9-11,19H,2-8H2,1H3/t10-,11-/m0/s1.
What are the key properties of [(2S,4S)-1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidin-2-yl]methanol?
[(2S,4S)-1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidin-2-yl]methanol has a molecular weight of 268.34 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidin-2-yl]methanol is sourced from PubChem (CID 128986819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).