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

C11H10N4 — CID 5337535

IUPAC(E,E)-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine
SMILESC(=C/c1ccccc1)\C=N\n1cnnc1
InChIInChI=1S/C11H10N4/c1-2-5-11(6-3-1)7-4-8-14-15-9-12-13-10-15/h1-10H/b7-4+,14-8+
InChIKeyHIQAKCUTUJDMGW-CUJDEGIUSA-N
MW198.23 g/mol
LogP1.83
Rot. Bonds3

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

(E,E)-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine (PubChem CID 5337535) has the molecular formula C11H10N4 and a molecular weight of 198.23 g/mol. Its IUPAC name is (E,E)-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine.

Molecular Properties

Compound Name(E,E)-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine
PubChem CID5337535
Molecular FormulaC11H10N4
Molecular Weight198.23 g/mol
Exact Mass198.09
IUPAC Name(E,E)-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine
SMILESC(=C/c1ccccc1)\C=N\n1cnnc1
InChIInChI=1S/C11H10N4/c1-2-5-11(6-3-1)7-4-8-14-15-9-12-13-10-15/h1-10H/b7-4+,14-8+
InChIKeyHIQAKCUTUJDMGW-CUJDEGIUSA-N
XLogP1.83
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 51.83
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)-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine?
The IUPAC name of (E,E)-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine (CID 5337535) is (E,E)-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine.
What is the SMILES notation for (E,E)-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine?
The canonical SMILES for (E,E)-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine is C(=C/c1ccccc1)\C=N\n1cnnc1.
What is the InChIKey of (E,E)-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine?
The InChIKey is HIQAKCUTUJDMGW-CUJDEGIUSA-N. The full InChI is InChI=1S/C11H10N4/c1-2-5-11(6-3-1)7-4-8-14-15-9-12-13-10-15/h1-10H/b7-4+,14-8+.
What are the key properties of (E,E)-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine?
(E,E)-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine has a molecular weight of 198.23 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,E)-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine is sourced from PubChem (CID 5337535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).