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

C14H17N5 — CID 6858397

IUPAC(E)-1-(2-methyl-4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1cc(N2CCCC2)ccc1/C=N/n1cnnc1
InChIInChI=1S/C14H17N5/c1-12-8-14(18-6-2-3-7-18)5-4-13(12)9-17-19-10-15-16-11-19/h4-5,8-11H,2-3,6-7H2,1H3/b17-9+
InChIKeyFUUWDMXWVSAURT-RQZCQDPDSA-N
MW255.33 g/mol
LogP2.07
Rot. Bonds3

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

(E)-1-(2-methyl-4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 6858397) has the molecular formula C14H17N5 and a molecular weight of 255.33 g/mol. Its IUPAC name is (E)-1-(2-methyl-4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(2-methyl-4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID6858397
Molecular FormulaC14H17N5
Molecular Weight255.33 g/mol
Exact Mass255.15
IUPAC Name(E)-1-(2-methyl-4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1cc(N2CCCC2)ccc1/C=N/n1cnnc1
InChIInChI=1S/C14H17N5/c1-12-8-14(18-6-2-3-7-18)5-4-13(12)9-17-19-10-15-16-11-19/h4-5,8-11H,2-3,6-7H2,1H3/b17-9+
InChIKeyFUUWDMXWVSAURT-RQZCQDPDSA-N
XLogP2.07
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.33
LogP ≤ 52.07
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-(2-methyl-4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-(2-methyl-4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine (CID 6858397) is (E)-1-(2-methyl-4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-(2-methyl-4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-(2-methyl-4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine is Cc1cc(N2CCCC2)ccc1/C=N/n1cnnc1.
What is the InChIKey of (E)-1-(2-methyl-4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is FUUWDMXWVSAURT-RQZCQDPDSA-N. The full InChI is InChI=1S/C14H17N5/c1-12-8-14(18-6-2-3-7-18)5-4-13(12)9-17-19-10-15-16-11-19/h4-5,8-11H,2-3,6-7H2,1H3/b17-9+.
What are the key properties of (E)-1-(2-methyl-4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-(2-methyl-4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 255.33 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-methyl-4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6858397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).