N-[(1E,3Z)-1-(triazol-1-yl)penta-1,3-dienyl]butan-2-imine

C11H16N4 — CID 174116654

IUPACN-[(1E,3Z)-1-(triazol-1-yl)penta-1,3-dienyl]butan-2-imine
SMILESC/C=C\C=C(/N=C(C)CC)n1ccnn1
InChIInChI=1S/C11H16N4/c1-4-6-7-11(13-10(3)5-2)15-9-8-12-14-15/h4,6-9H,5H2,1-3H3/b6-4-,11-7+,13-10?
InChIKeyLDBGXUJOLQJWNQ-ZUDHEZELSA-N
MW204.28 g/mol
LogP2.52
Rot. Bonds4

About N-[(1E,3Z)-1-(triazol-1-yl)penta-1,3-dienyl]butan-2-imine

N-[(1E,3Z)-1-(triazol-1-yl)penta-1,3-dienyl]butan-2-imine (PubChem CID 174116654) has the molecular formula C11H16N4 and a molecular weight of 204.28 g/mol. Its IUPAC name is N-[(1E,3Z)-1-(triazol-1-yl)penta-1,3-dienyl]butan-2-imine.

Molecular Properties

Compound NameN-[(1E,3Z)-1-(triazol-1-yl)penta-1,3-dienyl]butan-2-imine
PubChem CID174116654
Molecular FormulaC11H16N4
Molecular Weight204.28 g/mol
Exact Mass204.14
IUPAC NameN-[(1E,3Z)-1-(triazol-1-yl)penta-1,3-dienyl]butan-2-imine
SMILESC/C=C\C=C(/N=C(C)CC)n1ccnn1
InChIInChI=1S/C11H16N4/c1-4-6-7-11(13-10(3)5-2)15-9-8-12-14-15/h4,6-9H,5H2,1-3H3/b6-4-,11-7+,13-10?
InChIKeyLDBGXUJOLQJWNQ-ZUDHEZELSA-N
XLogP2.52
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.28
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3Z)-1-(triazol-1-yl)penta-1,3-dienyl]butan-2-imine?
The IUPAC name of N-[(1E,3Z)-1-(triazol-1-yl)penta-1,3-dienyl]butan-2-imine (CID 174116654) is N-[(1E,3Z)-1-(triazol-1-yl)penta-1,3-dienyl]butan-2-imine.
What is the SMILES notation for N-[(1E,3Z)-1-(triazol-1-yl)penta-1,3-dienyl]butan-2-imine?
The canonical SMILES for N-[(1E,3Z)-1-(triazol-1-yl)penta-1,3-dienyl]butan-2-imine is C/C=C\C=C(/N=C(C)CC)n1ccnn1.
What is the InChIKey of N-[(1E,3Z)-1-(triazol-1-yl)penta-1,3-dienyl]butan-2-imine?
The InChIKey is LDBGXUJOLQJWNQ-ZUDHEZELSA-N. The full InChI is InChI=1S/C11H16N4/c1-4-6-7-11(13-10(3)5-2)15-9-8-12-14-15/h4,6-9H,5H2,1-3H3/b6-4-,11-7+,13-10?.
What are the key properties of N-[(1E,3Z)-1-(triazol-1-yl)penta-1,3-dienyl]butan-2-imine?
N-[(1E,3Z)-1-(triazol-1-yl)penta-1,3-dienyl]butan-2-imine has a molecular weight of 204.28 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3Z)-1-(triazol-1-yl)penta-1,3-dienyl]butan-2-imine is sourced from PubChem (CID 174116654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).