5-[4-(3-chloropropyl)triazol-1-yl]benzimidazolo[1,2-a]quinoline-6-carbonitrile

C21H15ClN6 — CID 155563381

IUPAC5-[4-(3-chloropropyl)triazol-1-yl]benzimidazolo[1,2-a]quinoline-6-carbonitrile
SMILESN#Cc1c(-n2cc(CCCCl)nn2)c2ccccc2n2c1nc1ccccc12
InChIInChI=1S/C21H15ClN6/c22-11-5-6-14-13-27(26-25-14)20-15-7-1-3-9-18(15)28-19-10-4-2-8-17(19)24-21(28)16(20)12-23/h1-4,7-10,13H,5-6,11H2
InChIKeyIRIGYCCXBKMART-UHFFFAOYSA-N
MW386.85 g/mol
LogP4.26
Rot. Bonds4

About 5-[4-(3-chloropropyl)triazol-1-yl]benzimidazolo[1,2-a]quinoline-6-carbonitrile

5-[4-(3-chloropropyl)triazol-1-yl]benzimidazolo[1,2-a]quinoline-6-carbonitrile (PubChem CID 155563381) has the molecular formula C21H15ClN6 and a molecular weight of 386.85 g/mol. Its IUPAC name is 5-[4-(3-chloropropyl)triazol-1-yl]benzimidazolo[1,2-a]quinoline-6-carbonitrile.

Molecular Properties

Compound Name5-[4-(3-chloropropyl)triazol-1-yl]benzimidazolo[1,2-a]quinoline-6-carbonitrile
PubChem CID155563381
Molecular FormulaC21H15ClN6
Molecular Weight386.85 g/mol
Exact Mass386.10
IUPAC Name5-[4-(3-chloropropyl)triazol-1-yl]benzimidazolo[1,2-a]quinoline-6-carbonitrile
SMILESN#Cc1c(-n2cc(CCCCl)nn2)c2ccccc2n2c1nc1ccccc12
InChIInChI=1S/C21H15ClN6/c22-11-5-6-14-13-27(26-25-14)20-15-7-1-3-9-18(15)28-19-10-4-2-8-17(19)24-21(28)16(20)12-23/h1-4,7-10,13H,5-6,11H2
InChIKeyIRIGYCCXBKMART-UHFFFAOYSA-N
XLogP4.26
TPSA71.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.85
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[4-(3-chloropropyl)triazol-1-yl]benzimidazolo[1,2-a]quinoline-6-carbonitrile 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 5-[4-(3-chloropropyl)triazol-1-yl]benzimidazolo[1,2-a]quinoline-6-carbonitrile?
The IUPAC name of 5-[4-(3-chloropropyl)triazol-1-yl]benzimidazolo[1,2-a]quinoline-6-carbonitrile (CID 155563381) is 5-[4-(3-chloropropyl)triazol-1-yl]benzimidazolo[1,2-a]quinoline-6-carbonitrile.
What is the SMILES notation for 5-[4-(3-chloropropyl)triazol-1-yl]benzimidazolo[1,2-a]quinoline-6-carbonitrile?
The canonical SMILES for 5-[4-(3-chloropropyl)triazol-1-yl]benzimidazolo[1,2-a]quinoline-6-carbonitrile is N#Cc1c(-n2cc(CCCCl)nn2)c2ccccc2n2c1nc1ccccc12.
What is the InChIKey of 5-[4-(3-chloropropyl)triazol-1-yl]benzimidazolo[1,2-a]quinoline-6-carbonitrile?
The InChIKey is IRIGYCCXBKMART-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6/c22-11-5-6-14-13-27(26-25-14)20-15-7-1-3-9-18(15)28-19-10-4-2-8-17(19)24-21(28)16(20)12-23/h1-4,7-10,13H,5-6,11H2.
What are the key properties of 5-[4-(3-chloropropyl)triazol-1-yl]benzimidazolo[1,2-a]quinoline-6-carbonitrile?
5-[4-(3-chloropropyl)triazol-1-yl]benzimidazolo[1,2-a]quinoline-6-carbonitrile has a molecular weight of 386.85 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-chloropropyl)triazol-1-yl]benzimidazolo[1,2-a]quinoline-6-carbonitrile is sourced from PubChem (CID 155563381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).