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

C21H14ClFN6 — CID 155565260

IUPAC5-[4-(3-chloropropyl)triazol-1-yl]-2-fluorobenzimidazolo[1,2-a]quinoline-6-carbonitrile
SMILESN#Cc1c(-n2cc(CCCCl)nn2)c2ccc(F)cc2n2c1nc1ccccc12
InChIInChI=1S/C21H14ClFN6/c22-9-3-4-14-12-28(27-26-14)20-15-8-7-13(23)10-19(15)29-18-6-2-1-5-17(18)25-21(29)16(20)11-24/h1-2,5-8,10,12H,3-4,9H2
InChIKeyCHNJNWJESLUCGC-UHFFFAOYSA-N
MW404.84 g/mol
LogP4.40
Rot. Bonds4

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

5-[4-(3-chloropropyl)triazol-1-yl]-2-fluorobenzimidazolo[1,2-a]quinoline-6-carbonitrile (PubChem CID 155565260) has the molecular formula C21H14ClFN6 and a molecular weight of 404.84 g/mol. Its IUPAC name is 5-[4-(3-chloropropyl)triazol-1-yl]-2-fluorobenzimidazolo[1,2-a]quinoline-6-carbonitrile.

Molecular Properties

Compound Name5-[4-(3-chloropropyl)triazol-1-yl]-2-fluorobenzimidazolo[1,2-a]quinoline-6-carbonitrile
PubChem CID155565260
Molecular FormulaC21H14ClFN6
Molecular Weight404.84 g/mol
Exact Mass404.10
IUPAC Name5-[4-(3-chloropropyl)triazol-1-yl]-2-fluorobenzimidazolo[1,2-a]quinoline-6-carbonitrile
SMILESN#Cc1c(-n2cc(CCCCl)nn2)c2ccc(F)cc2n2c1nc1ccccc12
InChIInChI=1S/C21H14ClFN6/c22-9-3-4-14-12-28(27-26-14)20-15-8-7-13(23)10-19(15)29-18-6-2-1-5-17(18)25-21(29)16(20)11-24/h1-2,5-8,10,12H,3-4,9H2
InChIKeyCHNJNWJESLUCGC-UHFFFAOYSA-N
XLogP4.40
TPSA71.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.84
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-chloropropyl)triazol-1-yl]-2-fluorobenzimidazolo[1,2-a]quinoline-6-carbonitrile?
The IUPAC name of 5-[4-(3-chloropropyl)triazol-1-yl]-2-fluorobenzimidazolo[1,2-a]quinoline-6-carbonitrile (CID 155565260) is 5-[4-(3-chloropropyl)triazol-1-yl]-2-fluorobenzimidazolo[1,2-a]quinoline-6-carbonitrile.
What is the SMILES notation for 5-[4-(3-chloropropyl)triazol-1-yl]-2-fluorobenzimidazolo[1,2-a]quinoline-6-carbonitrile?
The canonical SMILES for 5-[4-(3-chloropropyl)triazol-1-yl]-2-fluorobenzimidazolo[1,2-a]quinoline-6-carbonitrile is N#Cc1c(-n2cc(CCCCl)nn2)c2ccc(F)cc2n2c1nc1ccccc12.
What is the InChIKey of 5-[4-(3-chloropropyl)triazol-1-yl]-2-fluorobenzimidazolo[1,2-a]quinoline-6-carbonitrile?
The InChIKey is CHNJNWJESLUCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN6/c22-9-3-4-14-12-28(27-26-14)20-15-8-7-13(23)10-19(15)29-18-6-2-1-5-17(18)25-21(29)16(20)11-24/h1-2,5-8,10,12H,3-4,9H2.
What are the key properties of 5-[4-(3-chloropropyl)triazol-1-yl]-2-fluorobenzimidazolo[1,2-a]quinoline-6-carbonitrile?
5-[4-(3-chloropropyl)triazol-1-yl]-2-fluorobenzimidazolo[1,2-a]quinoline-6-carbonitrile has a molecular weight of 404.84 g/mol, XLogP of 4.40, 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]-2-fluorobenzimidazolo[1,2-a]quinoline-6-carbonitrile is sourced from PubChem (CID 155565260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).