4-benzyl-N-(4-chlorophenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-amine

C21H16ClN5 — CID 2772773

IUPAC4-benzyl-N-(4-chlorophenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-amine
SMILESClc1ccc(Nc2nnc3n(Cc4ccccc4)c4ccccc4n23)cc1
InChIInChI=1S/C21H16ClN5/c22-16-10-12-17(13-11-16)23-20-24-25-21-26(14-15-6-2-1-3-7-15)18-8-4-5-9-19(18)27(20)21/h1-13H,14H2,(H,23,24)
InChIKeyHLMUMNRLRLXRLJ-UHFFFAOYSA-N
MW373.85 g/mol
LogP5.13
Rot. Bonds4

About 4-benzyl-N-(4-chlorophenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-amine

4-benzyl-N-(4-chlorophenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-amine (PubChem CID 2772773) has the molecular formula C21H16ClN5 and a molecular weight of 373.85 g/mol. Its IUPAC name is 4-benzyl-N-(4-chlorophenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-amine.

Molecular Properties

Compound Name4-benzyl-N-(4-chlorophenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-amine
PubChem CID2772773
Molecular FormulaC21H16ClN5
Molecular Weight373.85 g/mol
Exact Mass373.11
IUPAC Name4-benzyl-N-(4-chlorophenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-amine
SMILESClc1ccc(Nc2nnc3n(Cc4ccccc4)c4ccccc4n23)cc1
InChIInChI=1S/C21H16ClN5/c22-16-10-12-17(13-11-16)23-20-24-25-21-26(14-15-6-2-1-3-7-15)18-8-4-5-9-19(18)27(20)21/h1-13H,14H2,(H,23,24)
InChIKeyHLMUMNRLRLXRLJ-UHFFFAOYSA-N
XLogP5.13
TPSA47.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.85
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(4-chlorophenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-amine?
The IUPAC name of 4-benzyl-N-(4-chlorophenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-amine (CID 2772773) is 4-benzyl-N-(4-chlorophenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-amine.
What is the SMILES notation for 4-benzyl-N-(4-chlorophenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-amine?
The canonical SMILES for 4-benzyl-N-(4-chlorophenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-amine is Clc1ccc(Nc2nnc3n(Cc4ccccc4)c4ccccc4n23)cc1.
What is the InChIKey of 4-benzyl-N-(4-chlorophenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-amine?
The InChIKey is HLMUMNRLRLXRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5/c22-16-10-12-17(13-11-16)23-20-24-25-21-26(14-15-6-2-1-3-7-15)18-8-4-5-9-19(18)27(20)21/h1-13H,14H2,(H,23,24).
What are the key properties of 4-benzyl-N-(4-chlorophenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-amine?
4-benzyl-N-(4-chlorophenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-amine has a molecular weight of 373.85 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(4-chlorophenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-amine is sourced from PubChem (CID 2772773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).