(E,E)-2-methyl-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine

C12H12N4 — CID 6879748

IUPAC(E,E)-2-methyl-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine
SMILESCC(/C=N/n1cnnc1)=C\c1ccccc1
InChIInChI=1S/C12H12N4/c1-11(7-12-5-3-2-4-6-12)8-15-16-9-13-14-10-16/h2-10H,1H3/b11-7+,15-8+
InChIKeyTUAGATMTKGEPHX-YQQAFNMCSA-N
MW212.26 g/mol
LogP2.22
Rot. Bonds3

About (E,E)-2-methyl-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine

(E,E)-2-methyl-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine (PubChem CID 6879748) has the molecular formula C12H12N4 and a molecular weight of 212.26 g/mol. Its IUPAC name is (E,E)-2-methyl-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine.

Molecular Properties

Compound Name(E,E)-2-methyl-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine
PubChem CID6879748
Molecular FormulaC12H12N4
Molecular Weight212.26 g/mol
Exact Mass212.11
IUPAC Name(E,E)-2-methyl-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine
SMILESCC(/C=N/n1cnnc1)=C\c1ccccc1
InChIInChI=1S/C12H12N4/c1-11(7-12-5-3-2-4-6-12)8-15-16-9-13-14-10-16/h2-10H,1H3/b11-7+,15-8+
InChIKeyTUAGATMTKGEPHX-YQQAFNMCSA-N
XLogP2.22
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,E)-2-methyl-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine?
The IUPAC name of (E,E)-2-methyl-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine (CID 6879748) is (E,E)-2-methyl-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine.
What is the SMILES notation for (E,E)-2-methyl-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine?
The canonical SMILES for (E,E)-2-methyl-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine is CC(/C=N/n1cnnc1)=C\c1ccccc1.
What is the InChIKey of (E,E)-2-methyl-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine?
The InChIKey is TUAGATMTKGEPHX-YQQAFNMCSA-N. The full InChI is InChI=1S/C12H12N4/c1-11(7-12-5-3-2-4-6-12)8-15-16-9-13-14-10-16/h2-10H,1H3/b11-7+,15-8+.
What are the key properties of (E,E)-2-methyl-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine?
(E,E)-2-methyl-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine has a molecular weight of 212.26 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,E)-2-methyl-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine is sourced from PubChem (CID 6879748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).