N,N-diethyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline

C13H17N5 — CID 5338630

IUPACN,N-diethyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline
SMILESCCN(CC)c1ccc(/C=N/n2cnnc2)cc1
InChIInChI=1S/C13H17N5/c1-3-17(4-2)13-7-5-12(6-8-13)9-16-18-10-14-15-11-18/h5-11H,3-4H2,1-2H3/b16-9+
InChIKeyWSGBPNOYRWKJBL-CXUHLZMHSA-N
MW243.31 g/mol
LogP2.01
Rot. Bonds5

About N,N-diethyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline

N,N-diethyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline (PubChem CID 5338630) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is N,N-diethyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline
PubChem CID5338630
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC NameN,N-diethyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline
SMILESCCN(CC)c1ccc(/C=N/n2cnnc2)cc1
InChIInChI=1S/C13H17N5/c1-3-17(4-2)13-7-5-12(6-8-13)9-16-18-10-14-15-11-18/h5-11H,3-4H2,1-2H3/b16-9+
InChIKeyWSGBPNOYRWKJBL-CXUHLZMHSA-N
XLogP2.01
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.01
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 N,N-diethyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline?
The IUPAC name of N,N-diethyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline (CID 5338630) is N,N-diethyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline?
The canonical SMILES for N,N-diethyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline is CCN(CC)c1ccc(/C=N/n2cnnc2)cc1.
What is the InChIKey of N,N-diethyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline?
The InChIKey is WSGBPNOYRWKJBL-CXUHLZMHSA-N. The full InChI is InChI=1S/C13H17N5/c1-3-17(4-2)13-7-5-12(6-8-13)9-16-18-10-14-15-11-18/h5-11H,3-4H2,1-2H3/b16-9+.
What are the key properties of N,N-diethyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline?
N,N-diethyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline has a molecular weight of 243.31 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline is sourced from PubChem (CID 5338630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).