1-benzyl-4-chlorotriazolo[4,5-c]quinoline

C16H11ClN4 — CID 46831678

IUPAC1-benzyl-4-chlorotriazolo[4,5-c]quinoline
SMILESClc1nc2ccccc2c2c1nnn2Cc1ccccc1
InChIInChI=1S/C16H11ClN4/c17-16-14-15(12-8-4-5-9-13(12)18-16)21(20-19-14)10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyUHLHATXPTMOONB-UHFFFAOYSA-N
MW294.75 g/mol
LogP3.68
Rot. Bonds2

About 1-benzyl-4-chlorotriazolo[4,5-c]quinoline

1-benzyl-4-chlorotriazolo[4,5-c]quinoline (PubChem CID 46831678) has the molecular formula C16H11ClN4 and a molecular weight of 294.75 g/mol. Its IUPAC name is 1-benzyl-4-chlorotriazolo[4,5-c]quinoline.

Molecular Properties

Compound Name1-benzyl-4-chlorotriazolo[4,5-c]quinoline
PubChem CID46831678
Molecular FormulaC16H11ClN4
Molecular Weight294.75 g/mol
Exact Mass294.07
IUPAC Name1-benzyl-4-chlorotriazolo[4,5-c]quinoline
SMILESClc1nc2ccccc2c2c1nnn2Cc1ccccc1
InChIInChI=1S/C16H11ClN4/c17-16-14-15(12-8-4-5-9-13(12)18-16)21(20-19-14)10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyUHLHATXPTMOONB-UHFFFAOYSA-N
XLogP3.68
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.75
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-chlorotriazolo[4,5-c]quinoline?
The IUPAC name of 1-benzyl-4-chlorotriazolo[4,5-c]quinoline (CID 46831678) is 1-benzyl-4-chlorotriazolo[4,5-c]quinoline.
What is the SMILES notation for 1-benzyl-4-chlorotriazolo[4,5-c]quinoline?
The canonical SMILES for 1-benzyl-4-chlorotriazolo[4,5-c]quinoline is Clc1nc2ccccc2c2c1nnn2Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-chlorotriazolo[4,5-c]quinoline?
The InChIKey is UHLHATXPTMOONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4/c17-16-14-15(12-8-4-5-9-13(12)18-16)21(20-19-14)10-11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of 1-benzyl-4-chlorotriazolo[4,5-c]quinoline?
1-benzyl-4-chlorotriazolo[4,5-c]quinoline has a molecular weight of 294.75 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-chlorotriazolo[4,5-c]quinoline is sourced from PubChem (CID 46831678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).