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

C11H9BrN4 — CID 6861939

IUPAC(E,Z)-2-bromo-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine
SMILESBrC(=C\c1ccccc1)/C=N/n1cnnc1
InChIInChI=1S/C11H9BrN4/c12-11(6-10-4-2-1-3-5-10)7-15-16-8-13-14-9-16/h1-9H/b11-6-,15-7+
InChIKeyZXCWSHQQPVKZDQ-UGXGCEEVSA-N
MW277.13 g/mol
LogP2.55
Rot. Bonds3

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

(E,Z)-2-bromo-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine (PubChem CID 6861939) has the molecular formula C11H9BrN4 and a molecular weight of 277.13 g/mol. Its IUPAC name is (E,Z)-2-bromo-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine.

Molecular Properties

Compound Name(E,Z)-2-bromo-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine
PubChem CID6861939
Molecular FormulaC11H9BrN4
Molecular Weight277.13 g/mol
Exact Mass276.00
IUPAC Name(E,Z)-2-bromo-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine
SMILESBrC(=C\c1ccccc1)/C=N/n1cnnc1
InChIInChI=1S/C11H9BrN4/c12-11(6-10-4-2-1-3-5-10)7-15-16-8-13-14-9-16/h1-9H/b11-6-,15-7+
InChIKeyZXCWSHQQPVKZDQ-UGXGCEEVSA-N
XLogP2.55
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.13
LogP ≤ 52.55
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,Z)-2-bromo-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine?
The IUPAC name of (E,Z)-2-bromo-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine (CID 6861939) is (E,Z)-2-bromo-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine.
What is the SMILES notation for (E,Z)-2-bromo-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine?
The canonical SMILES for (E,Z)-2-bromo-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine is BrC(=C\c1ccccc1)/C=N/n1cnnc1.
What is the InChIKey of (E,Z)-2-bromo-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine?
The InChIKey is ZXCWSHQQPVKZDQ-UGXGCEEVSA-N. The full InChI is InChI=1S/C11H9BrN4/c12-11(6-10-4-2-1-3-5-10)7-15-16-8-13-14-9-16/h1-9H/b11-6-,15-7+.
What are the key properties of (E,Z)-2-bromo-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine?
(E,Z)-2-bromo-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine has a molecular weight of 277.13 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,Z)-2-bromo-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine is sourced from PubChem (CID 6861939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).