4-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-1H-benzimidazole

C23H19N5 — CID 57395411

IUPAC4-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-1H-benzimidazole
SMILESCCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc2[nH]cnc12
InChIInChI=1S/C23H19N5/c1-2-21-26-27-23(28(21)20-10-6-9-19-22(20)25-15-24-19)18-13-11-17(12-14-18)16-7-4-3-5-8-16/h3-15H,2H2,1H3,(H,24,25)
InChIKeyXDTVPMKWJNHRLX-UHFFFAOYSA-N
MW365.44 g/mol
LogP5.04
Rot. Bonds4

About 4-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-1H-benzimidazole

4-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-1H-benzimidazole (PubChem CID 57395411) has the molecular formula C23H19N5 and a molecular weight of 365.44 g/mol. Its IUPAC name is 4-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-1H-benzimidazole.

Molecular Properties

Compound Name4-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-1H-benzimidazole
PubChem CID57395411
Molecular FormulaC23H19N5
Molecular Weight365.44 g/mol
Exact Mass365.16
IUPAC Name4-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-1H-benzimidazole
SMILESCCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc2[nH]cnc12
InChIInChI=1S/C23H19N5/c1-2-21-26-27-23(28(21)20-10-6-9-19-22(20)25-15-24-19)18-13-11-17(12-14-18)16-7-4-3-5-8-16/h3-15H,2H2,1H3,(H,24,25)
InChIKeyXDTVPMKWJNHRLX-UHFFFAOYSA-N
XLogP5.04
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.44
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-1H-benzimidazole?
The IUPAC name of 4-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-1H-benzimidazole (CID 57395411) is 4-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-1H-benzimidazole.
What is the SMILES notation for 4-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-1H-benzimidazole?
The canonical SMILES for 4-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-1H-benzimidazole is CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc2[nH]cnc12.
What is the InChIKey of 4-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-1H-benzimidazole?
The InChIKey is XDTVPMKWJNHRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5/c1-2-21-26-27-23(28(21)20-10-6-9-19-22(20)25-15-24-19)18-13-11-17(12-14-18)16-7-4-3-5-8-16/h3-15H,2H2,1H3,(H,24,25).
What are the key properties of 4-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-1H-benzimidazole?
4-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-1H-benzimidazole has a molecular weight of 365.44 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]-1H-benzimidazole is sourced from PubChem (CID 57395411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).