(E)-1-(4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine

C12H14N4 — CID 5339661

IUPAC(E)-1-(4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESCC(C)c1ccc(/C=N/n2cnnc2)cc1
InChIInChI=1S/C12H14N4/c1-10(2)12-5-3-11(4-6-12)7-15-16-8-13-14-9-16/h3-10H,1-2H3/b15-7+
InChIKeyMHZVCDJGINXKCH-VIZOYTHASA-N
MW214.27 g/mol
LogP2.28
Rot. Bonds3

About (E)-1-(4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-(4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 5339661) has the molecular formula C12H14N4 and a molecular weight of 214.27 g/mol. Its IUPAC name is (E)-1-(4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID5339661
Molecular FormulaC12H14N4
Molecular Weight214.27 g/mol
Exact Mass214.12
IUPAC Name(E)-1-(4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESCC(C)c1ccc(/C=N/n2cnnc2)cc1
InChIInChI=1S/C12H14N4/c1-10(2)12-5-3-11(4-6-12)7-15-16-8-13-14-9-16/h3-10H,1-2H3/b15-7+
InChIKeyMHZVCDJGINXKCH-VIZOYTHASA-N
XLogP2.28
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.28
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)-1-(4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-(4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine (CID 5339661) is (E)-1-(4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-(4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-(4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine is CC(C)c1ccc(/C=N/n2cnnc2)cc1.
What is the InChIKey of (E)-1-(4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is MHZVCDJGINXKCH-VIZOYTHASA-N. The full InChI is InChI=1S/C12H14N4/c1-10(2)12-5-3-11(4-6-12)7-15-16-8-13-14-9-16/h3-10H,1-2H3/b15-7+.
What are the key properties of (E)-1-(4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-(4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 214.27 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 5339661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).