N,N-dimethyl-4-[(E)-3-(1,2,4-triazol-4-ylimino)prop-1-enyl]aniline

C13H15N5 — CID 129440443

IUPACN,N-dimethyl-4-[(E)-3-(1,2,4-triazol-4-ylimino)prop-1-enyl]aniline
SMILESCN(C)c1ccc(/C=C/C=Nn2cnnc2)cc1
InChIInChI=1S/C13H15N5/c1-17(2)13-7-5-12(6-8-13)4-3-9-16-18-10-14-15-11-18/h3-11H,1-2H3/b4-3+,16-9?
InChIKeySQYQYMYBJMOGGZ-IZHGCUBQSA-N
MW241.30 g/mol
LogP1.89
Rot. Bonds4

About N,N-dimethyl-4-[(E)-3-(1,2,4-triazol-4-ylimino)prop-1-enyl]aniline

N,N-dimethyl-4-[(E)-3-(1,2,4-triazol-4-ylimino)prop-1-enyl]aniline (PubChem CID 129440443) has the molecular formula C13H15N5 and a molecular weight of 241.30 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-3-(1,2,4-triazol-4-ylimino)prop-1-enyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-3-(1,2,4-triazol-4-ylimino)prop-1-enyl]aniline
PubChem CID129440443
Molecular FormulaC13H15N5
Molecular Weight241.30 g/mol
Exact Mass241.13
IUPAC NameN,N-dimethyl-4-[(E)-3-(1,2,4-triazol-4-ylimino)prop-1-enyl]aniline
SMILESCN(C)c1ccc(/C=C/C=Nn2cnnc2)cc1
InChIInChI=1S/C13H15N5/c1-17(2)13-7-5-12(6-8-13)4-3-9-16-18-10-14-15-11-18/h3-11H,1-2H3/b4-3+,16-9?
InChIKeySQYQYMYBJMOGGZ-IZHGCUBQSA-N
XLogP1.89
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(E)-3-(1,2,4-triazol-4-ylimino)prop-1-enyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(E)-3-(1,2,4-triazol-4-ylimino)prop-1-enyl]aniline (CID 129440443) is N,N-dimethyl-4-[(E)-3-(1,2,4-triazol-4-ylimino)prop-1-enyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(E)-3-(1,2,4-triazol-4-ylimino)prop-1-enyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(E)-3-(1,2,4-triazol-4-ylimino)prop-1-enyl]aniline is CN(C)c1ccc(/C=C/C=Nn2cnnc2)cc1.
What is the InChIKey of N,N-dimethyl-4-[(E)-3-(1,2,4-triazol-4-ylimino)prop-1-enyl]aniline?
The InChIKey is SQYQYMYBJMOGGZ-IZHGCUBQSA-N. The full InChI is InChI=1S/C13H15N5/c1-17(2)13-7-5-12(6-8-13)4-3-9-16-18-10-14-15-11-18/h3-11H,1-2H3/b4-3+,16-9?.
What are the key properties of N,N-dimethyl-4-[(E)-3-(1,2,4-triazol-4-ylimino)prop-1-enyl]aniline?
N,N-dimethyl-4-[(E)-3-(1,2,4-triazol-4-ylimino)prop-1-enyl]aniline has a molecular weight of 241.30 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(E)-3-(1,2,4-triazol-4-ylimino)prop-1-enyl]aniline is sourced from PubChem (CID 129440443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).