(2E,4Z)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-2,4,6-trien-2-amine

C12H16N4 — CID 155158323

IUPAC(2E,4Z)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-2,4,6-trien-2-amine
SMILESC=C(/C=C\C=C(/C)N)c1nnc2n1CCC2
InChIInChI=1S/C12H16N4/c1-9(5-3-6-10(2)13)12-15-14-11-7-4-8-16(11)12/h3,5-6H,1,4,7-8,13H2,2H3/b5-3-,10-6+
InChIKeyRRCFNECZSXCPPQ-UTMABKKZSA-N
MW216.29 g/mol
LogP1.66
Rot. Bonds3

About (2E,4Z)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-2,4,6-trien-2-amine

(2E,4Z)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-2,4,6-trien-2-amine (PubChem CID 155158323) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is (2E,4Z)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-2,4,6-trien-2-amine.

Molecular Properties

Compound Name(2E,4Z)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-2,4,6-trien-2-amine
PubChem CID155158323
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name(2E,4Z)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-2,4,6-trien-2-amine
SMILESC=C(/C=C\C=C(/C)N)c1nnc2n1CCC2
InChIInChI=1S/C12H16N4/c1-9(5-3-6-10(2)13)12-15-14-11-7-4-8-16(11)12/h3,5-6H,1,4,7-8,13H2,2H3/b5-3-,10-6+
InChIKeyRRCFNECZSXCPPQ-UTMABKKZSA-N
XLogP1.66
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.66
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 (2E,4Z)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-2,4,6-trien-2-amine?
The IUPAC name of (2E,4Z)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-2,4,6-trien-2-amine (CID 155158323) is (2E,4Z)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-2,4,6-trien-2-amine.
What is the SMILES notation for (2E,4Z)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-2,4,6-trien-2-amine?
The canonical SMILES for (2E,4Z)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-2,4,6-trien-2-amine is C=C(/C=C\C=C(/C)N)c1nnc2n1CCC2.
What is the InChIKey of (2E,4Z)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-2,4,6-trien-2-amine?
The InChIKey is RRCFNECZSXCPPQ-UTMABKKZSA-N. The full InChI is InChI=1S/C12H16N4/c1-9(5-3-6-10(2)13)12-15-14-11-7-4-8-16(11)12/h3,5-6H,1,4,7-8,13H2,2H3/b5-3-,10-6+.
What are the key properties of (2E,4Z)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-2,4,6-trien-2-amine?
(2E,4Z)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-2,4,6-trien-2-amine has a molecular weight of 216.29 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-2,4,6-trien-2-amine is sourced from PubChem (CID 155158323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).