8-chloro-4-[6-pyridin-4-yl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline

C23H14ClN7 — CID 134372906

IUPAC8-chloro-4-[6-pyridin-4-yl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline
SMILESClc1cccc2c(-n3cnc4c(-c5ncn[nH]5)cc(-c5ccncc5)cc43)ccnc12
InChIInChI=1S/C23H14ClN7/c24-18-3-1-2-16-19(6-9-26-21(16)18)31-13-28-22-17(23-27-12-29-30-23)10-15(11-20(22)31)14-4-7-25-8-5-14/h1-13H,(H,27,29,30)
InChIKeyMASYQGOSXMDVNJ-UHFFFAOYSA-N
MW423.87 g/mol
LogP5.07
Rot. Bonds3

About 8-chloro-4-[6-pyridin-4-yl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline

8-chloro-4-[6-pyridin-4-yl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline (PubChem CID 134372906) has the molecular formula C23H14ClN7 and a molecular weight of 423.87 g/mol. Its IUPAC name is 8-chloro-4-[6-pyridin-4-yl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline.

Molecular Properties

Compound Name8-chloro-4-[6-pyridin-4-yl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline
PubChem CID134372906
Molecular FormulaC23H14ClN7
Molecular Weight423.87 g/mol
Exact Mass423.10
IUPAC Name8-chloro-4-[6-pyridin-4-yl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline
SMILESClc1cccc2c(-n3cnc4c(-c5ncn[nH]5)cc(-c5ccncc5)cc43)ccnc12
InChIInChI=1S/C23H14ClN7/c24-18-3-1-2-16-19(6-9-26-21(16)18)31-13-28-22-17(23-27-12-29-30-23)10-15(11-20(22)31)14-4-7-25-8-5-14/h1-13H,(H,27,29,30)
InChIKeyMASYQGOSXMDVNJ-UHFFFAOYSA-N
XLogP5.07
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.87
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[6-pyridin-4-yl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline?
The IUPAC name of 8-chloro-4-[6-pyridin-4-yl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline (CID 134372906) is 8-chloro-4-[6-pyridin-4-yl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline.
What is the SMILES notation for 8-chloro-4-[6-pyridin-4-yl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline?
The canonical SMILES for 8-chloro-4-[6-pyridin-4-yl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline is Clc1cccc2c(-n3cnc4c(-c5ncn[nH]5)cc(-c5ccncc5)cc43)ccnc12.
What is the InChIKey of 8-chloro-4-[6-pyridin-4-yl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline?
The InChIKey is MASYQGOSXMDVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN7/c24-18-3-1-2-16-19(6-9-26-21(16)18)31-13-28-22-17(23-27-12-29-30-23)10-15(11-20(22)31)14-4-7-25-8-5-14/h1-13H,(H,27,29,30).
What are the key properties of 8-chloro-4-[6-pyridin-4-yl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline?
8-chloro-4-[6-pyridin-4-yl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline has a molecular weight of 423.87 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-[6-pyridin-4-yl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline is sourced from PubChem (CID 134372906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).