2-chloro-8-ethyl-3-[(4-phenyltriazol-1-yl)methyl]quinoline

C20H17ClN4 — CID 46838990

IUPAC2-chloro-8-ethyl-3-[(4-phenyltriazol-1-yl)methyl]quinoline
SMILESCCc1cccc2cc(Cn3cc(-c4ccccc4)nn3)c(Cl)nc12
InChIInChI=1S/C20H17ClN4/c1-2-14-9-6-10-16-11-17(20(21)22-19(14)16)12-25-13-18(23-24-25)15-7-4-3-5-8-15/h3-11,13H,2,12H2,1H3
InChIKeyQVSPODSGSIXYJN-UHFFFAOYSA-N
MW348.84 g/mol
LogP4.76
Rot. Bonds4

About 2-chloro-8-ethyl-3-[(4-phenyltriazol-1-yl)methyl]quinoline

2-chloro-8-ethyl-3-[(4-phenyltriazol-1-yl)methyl]quinoline (PubChem CID 46838990) has the molecular formula C20H17ClN4 and a molecular weight of 348.84 g/mol. Its IUPAC name is 2-chloro-8-ethyl-3-[(4-phenyltriazol-1-yl)methyl]quinoline.

Molecular Properties

Compound Name2-chloro-8-ethyl-3-[(4-phenyltriazol-1-yl)methyl]quinoline
PubChem CID46838990
Molecular FormulaC20H17ClN4
Molecular Weight348.84 g/mol
Exact Mass348.11
IUPAC Name2-chloro-8-ethyl-3-[(4-phenyltriazol-1-yl)methyl]quinoline
SMILESCCc1cccc2cc(Cn3cc(-c4ccccc4)nn3)c(Cl)nc12
InChIInChI=1S/C20H17ClN4/c1-2-14-9-6-10-16-11-17(20(21)22-19(14)16)12-25-13-18(23-24-25)15-7-4-3-5-8-15/h3-11,13H,2,12H2,1H3
InChIKeyQVSPODSGSIXYJN-UHFFFAOYSA-N
XLogP4.76
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.84
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-chloro-8-ethyl-3-[(4-phenyltriazol-1-yl)methyl]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 2-chloro-8-ethyl-3-[(4-phenyltriazol-1-yl)methyl]quinoline?
The IUPAC name of 2-chloro-8-ethyl-3-[(4-phenyltriazol-1-yl)methyl]quinoline (CID 46838990) is 2-chloro-8-ethyl-3-[(4-phenyltriazol-1-yl)methyl]quinoline.
What is the SMILES notation for 2-chloro-8-ethyl-3-[(4-phenyltriazol-1-yl)methyl]quinoline?
The canonical SMILES for 2-chloro-8-ethyl-3-[(4-phenyltriazol-1-yl)methyl]quinoline is CCc1cccc2cc(Cn3cc(-c4ccccc4)nn3)c(Cl)nc12.
What is the InChIKey of 2-chloro-8-ethyl-3-[(4-phenyltriazol-1-yl)methyl]quinoline?
The InChIKey is QVSPODSGSIXYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4/c1-2-14-9-6-10-16-11-17(20(21)22-19(14)16)12-25-13-18(23-24-25)15-7-4-3-5-8-15/h3-11,13H,2,12H2,1H3.
What are the key properties of 2-chloro-8-ethyl-3-[(4-phenyltriazol-1-yl)methyl]quinoline?
2-chloro-8-ethyl-3-[(4-phenyltriazol-1-yl)methyl]quinoline has a molecular weight of 348.84 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-ethyl-3-[(4-phenyltriazol-1-yl)methyl]quinoline is sourced from PubChem (CID 46838990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).