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

C19H16N6O2 — CID 129450399

IUPAC2-(2-nitrophenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile
SMILESN#Cc1nn(-c2ccccc2[N+](=O)[O-])nc1N1CC[C@@H](c2ccccc2)C1
InChIInChI=1S/C19H16N6O2/c20-12-16-19(23-11-10-15(13-23)14-6-2-1-3-7-14)22-24(21-16)17-8-4-5-9-18(17)25(26)27/h1-9,15H,10-11,13H2/t15-/m1/s1
InChIKeyADAMSZLYYKGONF-OAHLLOKOSA-N
MW360.38 g/mol
LogP3.04
Rot. Bonds4

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

2-(2-nitrophenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile (PubChem CID 129450399) has the molecular formula C19H16N6O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is 2-(2-nitrophenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile.

Molecular Properties

Compound Name2-(2-nitrophenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile
PubChem CID129450399
Molecular FormulaC19H16N6O2
Molecular Weight360.38 g/mol
Exact Mass360.13
IUPAC Name2-(2-nitrophenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile
SMILESN#Cc1nn(-c2ccccc2[N+](=O)[O-])nc1N1CC[C@@H](c2ccccc2)C1
InChIInChI=1S/C19H16N6O2/c20-12-16-19(23-11-10-15(13-23)14-6-2-1-3-7-14)22-24(21-16)17-8-4-5-9-18(17)25(26)27/h1-9,15H,10-11,13H2/t15-/m1/s1
InChIKeyADAMSZLYYKGONF-OAHLLOKOSA-N
XLogP3.04
TPSA100.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile?
The IUPAC name of 2-(2-nitrophenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile (CID 129450399) is 2-(2-nitrophenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile.
What is the SMILES notation for 2-(2-nitrophenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile?
The canonical SMILES for 2-(2-nitrophenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile is N#Cc1nn(-c2ccccc2[N+](=O)[O-])nc1N1CC[C@@H](c2ccccc2)C1.
What is the InChIKey of 2-(2-nitrophenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile?
The InChIKey is ADAMSZLYYKGONF-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H16N6O2/c20-12-16-19(23-11-10-15(13-23)14-6-2-1-3-7-14)22-24(21-16)17-8-4-5-9-18(17)25(26)27/h1-9,15H,10-11,13H2/t15-/m1/s1.
What are the key properties of 2-(2-nitrophenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile?
2-(2-nitrophenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile has a molecular weight of 360.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carbonitrile is sourced from PubChem (CID 129450399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).