2-(2-fluorophenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile

C19H16FN5 — CID 129450513

IUPAC2-(2-fluorophenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile
SMILESN#Cc1nn(-c2ccccc2F)nc1N1CC[C@@H](c2ccccc2)C1
InChIInChI=1S/C19H16FN5/c20-16-8-4-5-9-18(16)25-22-17(12-21)19(23-25)24-11-10-15(13-24)14-6-2-1-3-7-14/h1-9,15H,10-11,13H2/t15-/m1/s1
InChIKeyMZIUZUCFFLBYPD-OAHLLOKOSA-N
MW333.37 g/mol
LogP3.27
Rot. Bonds3

About 2-(2-fluorophenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile

2-(2-fluorophenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile (PubChem CID 129450513) has the molecular formula C19H16FN5 and a molecular weight of 333.37 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile.

Molecular Properties

Compound Name2-(2-fluorophenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile
PubChem CID129450513
Molecular FormulaC19H16FN5
Molecular Weight333.37 g/mol
Exact Mass333.14
IUPAC Name2-(2-fluorophenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile
SMILESN#Cc1nn(-c2ccccc2F)nc1N1CC[C@@H](c2ccccc2)C1
InChIInChI=1S/C19H16FN5/c20-16-8-4-5-9-18(16)25-22-17(12-21)19(23-25)24-11-10-15(13-24)14-6-2-1-3-7-14/h1-9,15H,10-11,13H2/t15-/m1/s1
InChIKeyMZIUZUCFFLBYPD-OAHLLOKOSA-N
XLogP3.27
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile?
The IUPAC name of 2-(2-fluorophenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile (CID 129450513) is 2-(2-fluorophenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile.
What is the SMILES notation for 2-(2-fluorophenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile?
The canonical SMILES for 2-(2-fluorophenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile is N#Cc1nn(-c2ccccc2F)nc1N1CC[C@@H](c2ccccc2)C1.
What is the InChIKey of 2-(2-fluorophenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile?
The InChIKey is MZIUZUCFFLBYPD-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H16FN5/c20-16-8-4-5-9-18(16)25-22-17(12-21)19(23-25)24-11-10-15(13-24)14-6-2-1-3-7-14/h1-9,15H,10-11,13H2/t15-/m1/s1.
What are the key properties of 2-(2-fluorophenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile?
2-(2-fluorophenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile has a molecular weight of 333.37 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile is sourced from PubChem (CID 129450513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).