(E)-1-(4-tert-butylphenyl)-N-(1,2,4-triazol-4-yl)methanimine

C13H16N4 — CID 6858619

IUPAC(E)-1-(4-tert-butylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESCC(C)(C)c1ccc(/C=N/n2cnnc2)cc1
InChIInChI=1S/C13H16N4/c1-13(2,3)12-6-4-11(5-7-12)8-16-17-9-14-15-10-17/h4-10H,1-3H3/b16-8+
InChIKeyKQHYPLWEHYCWSZ-LZYBPNLTSA-N
MW228.30 g/mol
LogP2.46
Rot. Bonds2

About (E)-1-(4-tert-butylphenyl)-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-(4-tert-butylphenyl)-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 6858619) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is (E)-1-(4-tert-butylphenyl)-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(4-tert-butylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID6858619
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name(E)-1-(4-tert-butylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESCC(C)(C)c1ccc(/C=N/n2cnnc2)cc1
InChIInChI=1S/C13H16N4/c1-13(2,3)12-6-4-11(5-7-12)8-16-17-9-14-15-10-17/h4-10H,1-3H3/b16-8+
InChIKeyKQHYPLWEHYCWSZ-LZYBPNLTSA-N
XLogP2.46
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5339661
N-[(E)-naphthalen-1-ylmethylidene]-4H-1,2,4-triazol-4-amine
CID 6858570
1-(4-phenylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6859373
Propene, 2-bromo-1-phenyl-3-(1,2,4-triazol-4-yl)imino-
CID 6861939
N-[(Z)-(4-ethylphenyl)methylidene]-4H-1,2,4-triazol-4-amine
CID 5402317
N-(1-phenylethylidene)-N-(4H-1,2,4-triazol-4-yl)amine
CID 5410104
4-tert-butylbenzaldehyde (4-amino-4H-1,2,4-triazol-3-yl)hydrazone
CID 9585829
4-[(E)-C-methyl-N-(1,2,4-triazol-4-yl)carbonimidoyl]benzonitrile
CID 9649358
4-methylbenzaldehyde (4-amino-4H-1,2,4-triazol-3-yl)hydrazone
CID 56642855
(2-Methyl-3-phenyl-allylidene)-[1,2,4]triazol-4-yl-amine
CID 6879748
(E)-3-phenyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine
CID 5337535
(E)-N-((Z)-2-methyl-3-phenylallylidene)-4H-1,2,4-triazol-4-amine
CID 6858576

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-tert-butylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-(4-tert-butylphenyl)-N-(1,2,4-triazol-4-yl)methanimine (CID 6858619) is (E)-1-(4-tert-butylphenyl)-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-(4-tert-butylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-(4-tert-butylphenyl)-N-(1,2,4-triazol-4-yl)methanimine is CC(C)(C)c1ccc(/C=N/n2cnnc2)cc1.
What is the InChIKey of (E)-1-(4-tert-butylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is KQHYPLWEHYCWSZ-LZYBPNLTSA-N. The full InChI is InChI=1S/C13H16N4/c1-13(2,3)12-6-4-11(5-7-12)8-16-17-9-14-15-10-17/h4-10H,1-3H3/b16-8+.
What are the key properties of (E)-1-(4-tert-butylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-(4-tert-butylphenyl)-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 228.30 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-tert-butylphenyl)-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6858619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).