4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclopent-2-en-1-amine

C12H18N4 — CID 79216796

IUPAC4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclopent-2-en-1-amine
SMILESC1CCC2=NN=C(N2CC1)C3CC(C=C3)N
InChIInChI=1S/C12H18N4/c13-10-6-5-9(8-10)12-15-14-11-4-2-1-3-7-16(11)12/h5-6,9-10H,1-4,7-8,13H2
InChIKeyAADCMAGFOZXQEE-UHFFFAOYSA-N
MW218.30 g/mol
LogP0.40
Rot. Bonds1

About 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclopent-2-en-1-amine

4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclopent-2-en-1-amine (PubChem CID 79216796) has the molecular formula C12H18N4 and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclopent-2-en-1-amine.

Molecular Properties

Compound Name4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclopent-2-en-1-amine
PubChem CID79216796
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC Name4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclopent-2-en-1-amine
SMILESC1CCC2=NN=C(N2CC1)C3CC(C=C3)N
InChIInChI=1S/C12H18N4/c13-10-6-5-9(8-10)12-15-14-11-4-2-1-3-7-16(11)12/h5-6,9-10H,1-4,7-8,13H2
InChIKeyAADCMAGFOZXQEE-UHFFFAOYSA-N
XLogP0.40
TPSA56.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity278

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclopent-2-en-1-amine?
The IUPAC name of 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclopent-2-en-1-amine (CID 79216796) is 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclopent-2-en-1-amine.
What is the SMILES notation for 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclopent-2-en-1-amine?
The canonical SMILES for 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclopent-2-en-1-amine is C1CCC2=NN=C(N2CC1)C3CC(C=C3)N.
What is the InChIKey of 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclopent-2-en-1-amine?
The InChIKey is AADCMAGFOZXQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4/c13-10-6-5-9(8-10)12-15-14-11-4-2-1-3-7-16(11)12/h5-6,9-10H,1-4,7-8,13H2.
What are the key properties of 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclopent-2-en-1-amine?
4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclopent-2-en-1-amine has a molecular weight of 218.30 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclopent-2-en-1-amine is sourced from PubChem (CID 79216796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).