(E)-1-(4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine

C13H15N5 — CID 6859857

IUPAC(E)-1-(4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESC(=N/n1cnnc1)\c1ccc(N2CCCC2)cc1
InChIInChI=1S/C13H15N5/c1-2-8-17(7-1)13-5-3-12(4-6-13)9-16-18-10-14-15-11-18/h3-6,9-11H,1-2,7-8H2/b16-9+
InChIKeyVBWGXMGCTYZKRE-CXUHLZMHSA-N
MW241.30 g/mol
LogP1.76
Rot. Bonds3

About (E)-1-(4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-(4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 6859857) has the molecular formula C13H15N5 and a molecular weight of 241.30 g/mol. Its IUPAC name is (E)-1-(4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID6859857
Molecular FormulaC13H15N5
Molecular Weight241.30 g/mol
Exact Mass241.13
IUPAC Name(E)-1-(4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESC(=N/n1cnnc1)\c1ccc(N2CCCC2)cc1
InChIInChI=1S/C13H15N5/c1-2-8-17(7-1)13-5-3-12(4-6-13)9-16-18-10-14-15-11-18/h3-6,9-11H,1-2,7-8H2/b16-9+
InChIKeyVBWGXMGCTYZKRE-CXUHLZMHSA-N
XLogP1.76
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-(4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine (CID 6859857) is (E)-1-(4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-(4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-(4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine is C(=N/n1cnnc1)\c1ccc(N2CCCC2)cc1.
What is the InChIKey of (E)-1-(4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is VBWGXMGCTYZKRE-CXUHLZMHSA-N. The full InChI is InChI=1S/C13H15N5/c1-2-8-17(7-1)13-5-3-12(4-6-13)9-16-18-10-14-15-11-18/h3-6,9-11H,1-2,7-8H2/b16-9+.
What are the key properties of (E)-1-(4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-(4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 241.30 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6859857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).