1-(2-phenylquinazolin-4-yl)sulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole

C22H14N6S — CID 24649798

IUPAC1-(2-phenylquinazolin-4-yl)sulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole
SMILESc1ccc(-c2nc(Sc3n[nH]c4nc5ccccc5n34)c3ccccc3n2)cc1
InChIInChI=1S/C22H14N6S/c1-2-8-14(9-3-1)19-23-16-11-5-4-10-15(16)20(25-19)29-22-27-26-21-24-17-12-6-7-13-18(17)28(21)22/h1-13H,(H,24,26)
InChIKeyFZIDXHJCRUMBJD-UHFFFAOYSA-N
MW394.46 g/mol
LogP4.97
Rot. Bonds3

About 1-(2-phenylquinazolin-4-yl)sulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole

1-(2-phenylquinazolin-4-yl)sulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole (PubChem CID 24649798) has the molecular formula C22H14N6S and a molecular weight of 394.46 g/mol. Its IUPAC name is 1-(2-phenylquinazolin-4-yl)sulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole.

Molecular Properties

Compound Name1-(2-phenylquinazolin-4-yl)sulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole
PubChem CID24649798
Molecular FormulaC22H14N6S
Molecular Weight394.46 g/mol
Exact Mass394.10
IUPAC Name1-(2-phenylquinazolin-4-yl)sulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole
SMILESc1ccc(-c2nc(Sc3n[nH]c4nc5ccccc5n34)c3ccccc3n2)cc1
InChIInChI=1S/C22H14N6S/c1-2-8-14(9-3-1)19-23-16-11-5-4-10-15(16)20(25-19)29-22-27-26-21-24-17-12-6-7-13-18(17)28(21)22/h1-13H,(H,24,26)
InChIKeyFZIDXHJCRUMBJD-UHFFFAOYSA-N
XLogP4.97
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylquinazolin-4-yl)sulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole?
The IUPAC name of 1-(2-phenylquinazolin-4-yl)sulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole (CID 24649798) is 1-(2-phenylquinazolin-4-yl)sulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole.
What is the SMILES notation for 1-(2-phenylquinazolin-4-yl)sulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole?
The canonical SMILES for 1-(2-phenylquinazolin-4-yl)sulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole is c1ccc(-c2nc(Sc3n[nH]c4nc5ccccc5n34)c3ccccc3n2)cc1.
What is the InChIKey of 1-(2-phenylquinazolin-4-yl)sulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole?
The InChIKey is FZIDXHJCRUMBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N6S/c1-2-8-14(9-3-1)19-23-16-11-5-4-10-15(16)20(25-19)29-22-27-26-21-24-17-12-6-7-13-18(17)28(21)22/h1-13H,(H,24,26).
What are the key properties of 1-(2-phenylquinazolin-4-yl)sulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole?
1-(2-phenylquinazolin-4-yl)sulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole has a molecular weight of 394.46 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylquinazolin-4-yl)sulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole is sourced from PubChem (CID 24649798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).