1-(2-ethenyl-5-propan-2-yl-1,2,4-triazol-3-yl)-N-(3-methylbut-1-en-2-yl)methanimine

C13H20N4 — CID 170004826

IUPAC1-(2-ethenyl-5-propan-2-yl-1,2,4-triazol-3-yl)-N-(3-methylbut-1-en-2-yl)methanimine
SMILESC=Cn1nc(C(C)C)nc1/C=N/C(=C)C(C)C
InChIInChI=1S/C13H20N4/c1-7-17-12(8-14-11(6)9(2)3)15-13(16-17)10(4)5/h7-10H,1,6H2,2-5H3/b14-8+
InChIKeyWKYJJAUQQGFACE-RIYZIHGNSA-N
MW232.33 g/mol
LogP3.09
Rot. Bonds5

About 1-(2-ethenyl-5-propan-2-yl-1,2,4-triazol-3-yl)-N-(3-methylbut-1-en-2-yl)methanimine

1-(2-ethenyl-5-propan-2-yl-1,2,4-triazol-3-yl)-N-(3-methylbut-1-en-2-yl)methanimine (PubChem CID 170004826) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is 1-(2-ethenyl-5-propan-2-yl-1,2,4-triazol-3-yl)-N-(3-methylbut-1-en-2-yl)methanimine.

Molecular Properties

Compound Name1-(2-ethenyl-5-propan-2-yl-1,2,4-triazol-3-yl)-N-(3-methylbut-1-en-2-yl)methanimine
PubChem CID170004826
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC Name1-(2-ethenyl-5-propan-2-yl-1,2,4-triazol-3-yl)-N-(3-methylbut-1-en-2-yl)methanimine
SMILESC=Cn1nc(C(C)C)nc1/C=N/C(=C)C(C)C
InChIInChI=1S/C13H20N4/c1-7-17-12(8-14-11(6)9(2)3)15-13(16-17)10(4)5/h7-10H,1,6H2,2-5H3/b14-8+
InChIKeyWKYJJAUQQGFACE-RIYZIHGNSA-N
XLogP3.09
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 53.09
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 1-(2-ethenyl-5-propan-2-yl-1,2,4-triazol-3-yl)-N-(3-methylbut-1-en-2-yl)methanimine?
The IUPAC name of 1-(2-ethenyl-5-propan-2-yl-1,2,4-triazol-3-yl)-N-(3-methylbut-1-en-2-yl)methanimine (CID 170004826) is 1-(2-ethenyl-5-propan-2-yl-1,2,4-triazol-3-yl)-N-(3-methylbut-1-en-2-yl)methanimine.
What is the SMILES notation for 1-(2-ethenyl-5-propan-2-yl-1,2,4-triazol-3-yl)-N-(3-methylbut-1-en-2-yl)methanimine?
The canonical SMILES for 1-(2-ethenyl-5-propan-2-yl-1,2,4-triazol-3-yl)-N-(3-methylbut-1-en-2-yl)methanimine is C=Cn1nc(C(C)C)nc1/C=N/C(=C)C(C)C.
What is the InChIKey of 1-(2-ethenyl-5-propan-2-yl-1,2,4-triazol-3-yl)-N-(3-methylbut-1-en-2-yl)methanimine?
The InChIKey is WKYJJAUQQGFACE-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H20N4/c1-7-17-12(8-14-11(6)9(2)3)15-13(16-17)10(4)5/h7-10H,1,6H2,2-5H3/b14-8+.
What are the key properties of 1-(2-ethenyl-5-propan-2-yl-1,2,4-triazol-3-yl)-N-(3-methylbut-1-en-2-yl)methanimine?
1-(2-ethenyl-5-propan-2-yl-1,2,4-triazol-3-yl)-N-(3-methylbut-1-en-2-yl)methanimine has a molecular weight of 232.33 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethenyl-5-propan-2-yl-1,2,4-triazol-3-yl)-N-(3-methylbut-1-en-2-yl)methanimine is sourced from PubChem (CID 170004826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).