(2Z,4E)-5-(4-cyclopropyl-1,2,4-triazol-3-yl)octa-2,4-dien-1-amine

C13H20N4 — CID 166691099

IUPAC(2Z,4E)-5-(4-cyclopropyl-1,2,4-triazol-3-yl)octa-2,4-dien-1-amine
SMILESCCC/C(=C\C=C/CN)c1nncn1C1CC1
InChIInChI=1S/C13H20N4/c1-2-5-11(6-3-4-9-14)13-16-15-10-17(13)12-7-8-12/h3-4,6,10,12H,2,5,7-9,14H2,1H3/b4-3-,11-6+
InChIKeyKHSJRIAEKUMDPP-KXLXTGLCSA-N
MW232.33 g/mol
LogP2.31
Rot. Bonds6

About (2Z,4E)-5-(4-cyclopropyl-1,2,4-triazol-3-yl)octa-2,4-dien-1-amine

(2Z,4E)-5-(4-cyclopropyl-1,2,4-triazol-3-yl)octa-2,4-dien-1-amine (PubChem CID 166691099) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is (2Z,4E)-5-(4-cyclopropyl-1,2,4-triazol-3-yl)octa-2,4-dien-1-amine.

Molecular Properties

Compound Name(2Z,4E)-5-(4-cyclopropyl-1,2,4-triazol-3-yl)octa-2,4-dien-1-amine
PubChem CID166691099
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC Name(2Z,4E)-5-(4-cyclopropyl-1,2,4-triazol-3-yl)octa-2,4-dien-1-amine
SMILESCCC/C(=C\C=C/CN)c1nncn1C1CC1
InChIInChI=1S/C13H20N4/c1-2-5-11(6-3-4-9-14)13-16-15-10-17(13)12-7-8-12/h3-4,6,10,12H,2,5,7-9,14H2,1H3/b4-3-,11-6+
InChIKeyKHSJRIAEKUMDPP-KXLXTGLCSA-N
XLogP2.31
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-(4-cyclopropyl-1,2,4-triazol-3-yl)octa-2,4-dien-1-amine?
The IUPAC name of (2Z,4E)-5-(4-cyclopropyl-1,2,4-triazol-3-yl)octa-2,4-dien-1-amine (CID 166691099) is (2Z,4E)-5-(4-cyclopropyl-1,2,4-triazol-3-yl)octa-2,4-dien-1-amine.
What is the SMILES notation for (2Z,4E)-5-(4-cyclopropyl-1,2,4-triazol-3-yl)octa-2,4-dien-1-amine?
The canonical SMILES for (2Z,4E)-5-(4-cyclopropyl-1,2,4-triazol-3-yl)octa-2,4-dien-1-amine is CCC/C(=C\C=C/CN)c1nncn1C1CC1.
What is the InChIKey of (2Z,4E)-5-(4-cyclopropyl-1,2,4-triazol-3-yl)octa-2,4-dien-1-amine?
The InChIKey is KHSJRIAEKUMDPP-KXLXTGLCSA-N. The full InChI is InChI=1S/C13H20N4/c1-2-5-11(6-3-4-9-14)13-16-15-10-17(13)12-7-8-12/h3-4,6,10,12H,2,5,7-9,14H2,1H3/b4-3-,11-6+.
What are the key properties of (2Z,4E)-5-(4-cyclopropyl-1,2,4-triazol-3-yl)octa-2,4-dien-1-amine?
(2Z,4E)-5-(4-cyclopropyl-1,2,4-triazol-3-yl)octa-2,4-dien-1-amine has a molecular weight of 232.33 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(4-cyclopropyl-1,2,4-triazol-3-yl)octa-2,4-dien-1-amine is sourced from PubChem (CID 166691099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).