3-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonitrile

C13H13N5 — CID 130454380

IUPAC3-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonitrile
SMILESN#CN1CCC(c2nc(-c3ccccc3)n[nH]2)C1
InChIInChI=1S/C13H13N5/c14-9-18-7-6-11(8-18)13-15-12(16-17-13)10-4-2-1-3-5-10/h1-5,11H,6-8H2,(H,15,16,17)
InChIKeyZPLMBIDASKGLIW-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.74
Rot. Bonds2

About 3-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonitrile

3-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonitrile (PubChem CID 130454380) has the molecular formula C13H13N5 and a molecular weight of 239.28 g/mol. Its IUPAC name is 3-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonitrile
PubChem CID130454380
Molecular FormulaC13H13N5
Molecular Weight239.28 g/mol
Exact Mass239.12
IUPAC Name3-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonitrile
SMILESN#CN1CCC(c2nc(-c3ccccc3)n[nH]2)C1
InChIInChI=1S/C13H13N5/c14-9-18-7-6-11(8-18)13-15-12(16-17-13)10-4-2-1-3-5-10/h1-5,11H,6-8H2,(H,15,16,17)
InChIKeyZPLMBIDASKGLIW-UHFFFAOYSA-N
XLogP1.74
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonitrile?
The IUPAC name of 3-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonitrile (CID 130454380) is 3-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonitrile?
The canonical SMILES for 3-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonitrile is N#CN1CCC(c2nc(-c3ccccc3)n[nH]2)C1.
What is the InChIKey of 3-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonitrile?
The InChIKey is ZPLMBIDASKGLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5/c14-9-18-7-6-11(8-18)13-15-12(16-17-13)10-4-2-1-3-5-10/h1-5,11H,6-8H2,(H,15,16,17).
What are the key properties of 3-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonitrile?
3-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonitrile has a molecular weight of 239.28 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonitrile is sourced from PubChem (CID 130454380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).