1-[(2-phenyltriazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C18H24N4 — CID 56809171

IUPAC1-[(2-phenyltriazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESc1ccc(-n2ncc(CN3CCCC4CCCCC43)n2)cc1
InChIInChI=1S/C18H24N4/c1-2-9-17(10-3-1)22-19-13-16(20-22)14-21-12-6-8-15-7-4-5-11-18(15)21/h1-3,9-10,13,15,18H,4-8,11-12,14H2
InChIKeyLYXTWSAOPMYMMF-UHFFFAOYSA-N
MW296.42 g/mol
LogP3.42
Rot. Bonds3

About 1-[(2-phenyltriazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

1-[(2-phenyltriazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 56809171) has the molecular formula C18H24N4 and a molecular weight of 296.42 g/mol. Its IUPAC name is 1-[(2-phenyltriazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name1-[(2-phenyltriazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID56809171
Molecular FormulaC18H24N4
Molecular Weight296.42 g/mol
Exact Mass296.20
IUPAC Name1-[(2-phenyltriazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESc1ccc(-n2ncc(CN3CCCC4CCCCC43)n2)cc1
InChIInChI=1S/C18H24N4/c1-2-9-17(10-3-1)22-19-13-16(20-22)14-21-12-6-8-15-7-4-5-11-18(15)21/h1-3,9-10,13,15,18H,4-8,11-12,14H2
InChIKeyLYXTWSAOPMYMMF-UHFFFAOYSA-N
XLogP3.42
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2-phenyltriazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-phenyltriazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of 1-[(2-phenyltriazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 56809171) is 1-[(2-phenyltriazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for 1-[(2-phenyltriazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for 1-[(2-phenyltriazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is c1ccc(-n2ncc(CN3CCCC4CCCCC43)n2)cc1.
What is the InChIKey of 1-[(2-phenyltriazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is LYXTWSAOPMYMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4/c1-2-9-17(10-3-1)22-19-13-16(20-22)14-21-12-6-8-15-7-4-5-11-18(15)21/h1-3,9-10,13,15,18H,4-8,11-12,14H2.
What are the key properties of 1-[(2-phenyltriazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
1-[(2-phenyltriazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 296.42 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-phenyltriazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 56809171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).