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

C13H18N4 — CID 155158115

IUPAC(2E,4Z)-6-(5-methyl-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)c1nnc2n1C(C)CC2
InChIInChI=1S/C13H18N4/c1-9(5-4-6-10(2)14)13-16-15-12-8-7-11(3)17(12)13/h4-6,11H,1,7-8,14H2,2-3H3/b5-4-,10-6+
InChIKeyQTLCXMFCYPMMSW-VWJYOPCBSA-N
MW230.31 g/mol
LogP2.22
Rot. Bonds3

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

(2E,4Z)-6-(5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-2,4,6-trien-2-amine (PubChem CID 155158115) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is (2E,4Z)-6-(5-methyl-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-(5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-2,4,6-trien-2-amine
PubChem CID155158115
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name(2E,4Z)-6-(5-methyl-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)c1nnc2n1C(C)CC2
InChIInChI=1S/C13H18N4/c1-9(5-4-6-10(2)14)13-16-15-12-8-7-11(3)17(12)13/h4-6,11H,1,7-8,14H2,2-3H3/b5-4-,10-6+
InChIKeyQTLCXMFCYPMMSW-VWJYOPCBSA-N
XLogP2.22
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.22
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-(5-methyl-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-(5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-2,4,6-trien-2-amine (CID 155158115) is (2E,4Z)-6-(5-methyl-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-(5-methyl-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-(5-methyl-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)c1nnc2n1C(C)CC2.
What is the InChIKey of (2E,4Z)-6-(5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-2,4,6-trien-2-amine?
The InChIKey is QTLCXMFCYPMMSW-VWJYOPCBSA-N. The full InChI is InChI=1S/C13H18N4/c1-9(5-4-6-10(2)14)13-16-15-12-8-7-11(3)17(12)13/h4-6,11H,1,7-8,14H2,2-3H3/b5-4-,10-6+.
What are the key properties of (2E,4Z)-6-(5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-2,4,6-trien-2-amine?
(2E,4Z)-6-(5-methyl-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 230.31 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-6-(5-methyl-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 155158115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).