(E)-N-(3-ethenyl-1,2,4-triazol-4-yl)-3-methylbutan-2-imine

C9H14N4 — CID 155382112

IUPAC(E)-N-(3-ethenyl-1,2,4-triazol-4-yl)-3-methylbutan-2-imine
SMILESC=Cc1nncn1/N=C(\C)C(C)C
InChIInChI=1S/C9H14N4/c1-5-9-11-10-6-13(9)12-8(4)7(2)3/h5-7H,1H2,2-4H3/b12-8+
InChIKeySCBXDMWNWAXRLR-XYOKQWHBSA-N
MW178.24 g/mol
LogP1.80
Rot. Bonds3

About (E)-N-(3-ethenyl-1,2,4-triazol-4-yl)-3-methylbutan-2-imine

(E)-N-(3-ethenyl-1,2,4-triazol-4-yl)-3-methylbutan-2-imine (PubChem CID 155382112) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is (E)-N-(3-ethenyl-1,2,4-triazol-4-yl)-3-methylbutan-2-imine.

Molecular Properties

Compound Name(E)-N-(3-ethenyl-1,2,4-triazol-4-yl)-3-methylbutan-2-imine
PubChem CID155382112
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name(E)-N-(3-ethenyl-1,2,4-triazol-4-yl)-3-methylbutan-2-imine
SMILESC=Cc1nncn1/N=C(\C)C(C)C
InChIInChI=1S/C9H14N4/c1-5-9-11-10-6-13(9)12-8(4)7(2)3/h5-7H,1H2,2-4H3/b12-8+
InChIKeySCBXDMWNWAXRLR-XYOKQWHBSA-N
XLogP1.80
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 51.80
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)-N-(3-ethenyl-1,2,4-triazol-4-yl)-3-methylbutan-2-imine?
The IUPAC name of (E)-N-(3-ethenyl-1,2,4-triazol-4-yl)-3-methylbutan-2-imine (CID 155382112) is (E)-N-(3-ethenyl-1,2,4-triazol-4-yl)-3-methylbutan-2-imine.
What is the SMILES notation for (E)-N-(3-ethenyl-1,2,4-triazol-4-yl)-3-methylbutan-2-imine?
The canonical SMILES for (E)-N-(3-ethenyl-1,2,4-triazol-4-yl)-3-methylbutan-2-imine is C=Cc1nncn1/N=C(\C)C(C)C.
What is the InChIKey of (E)-N-(3-ethenyl-1,2,4-triazol-4-yl)-3-methylbutan-2-imine?
The InChIKey is SCBXDMWNWAXRLR-XYOKQWHBSA-N. The full InChI is InChI=1S/C9H14N4/c1-5-9-11-10-6-13(9)12-8(4)7(2)3/h5-7H,1H2,2-4H3/b12-8+.
What are the key properties of (E)-N-(3-ethenyl-1,2,4-triazol-4-yl)-3-methylbutan-2-imine?
(E)-N-(3-ethenyl-1,2,4-triazol-4-yl)-3-methylbutan-2-imine has a molecular weight of 178.24 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-ethenyl-1,2,4-triazol-4-yl)-3-methylbutan-2-imine is sourced from PubChem (CID 155382112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).