2-[2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-7-phenyl-3H-benzimidazole-5-carbonitrile

C27H20N8 — CID 155099335

IUPAC2-[2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-7-phenyl-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1cc(-c2ccccc2)c2nc(CC(c3ccccc3)c3cc(N)nc4n[nH]nc34)[nH]c2c1
InChIInChI=1S/C27H20N8/c28-15-16-11-20(18-9-5-2-6-10-18)25-22(12-16)30-24(32-25)14-19(17-7-3-1-4-8-17)21-13-23(29)31-27-26(21)33-35-34-27/h1-13,19H,14H2,(H,30,32)(H3,29,31,33,34,35)
InChIKeyXFVKWKXFDWUJOB-UHFFFAOYSA-N
MW456.51 g/mol
LogP4.72
Rot. Bonds5

About 2-[2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-7-phenyl-3H-benzimidazole-5-carbonitrile

2-[2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-7-phenyl-3H-benzimidazole-5-carbonitrile (PubChem CID 155099335) has the molecular formula C27H20N8 and a molecular weight of 456.51 g/mol. Its IUPAC name is 2-[2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-7-phenyl-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-7-phenyl-3H-benzimidazole-5-carbonitrile
PubChem CID155099335
Molecular FormulaC27H20N8
Molecular Weight456.51 g/mol
Exact Mass456.18
IUPAC Name2-[2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-7-phenyl-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1cc(-c2ccccc2)c2nc(CC(c3ccccc3)c3cc(N)nc4n[nH]nc34)[nH]c2c1
InChIInChI=1S/C27H20N8/c28-15-16-11-20(18-9-5-2-6-10-18)25-22(12-16)30-24(32-25)14-19(17-7-3-1-4-8-17)21-13-23(29)31-27-26(21)33-35-34-27/h1-13,19H,14H2,(H,30,32)(H3,29,31,33,34,35)
InChIKeyXFVKWKXFDWUJOB-UHFFFAOYSA-N
XLogP4.72
TPSA132.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-7-phenyl-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-7-phenyl-3H-benzimidazole-5-carbonitrile (CID 155099335) is 2-[2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-7-phenyl-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-7-phenyl-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-7-phenyl-3H-benzimidazole-5-carbonitrile is N#Cc1cc(-c2ccccc2)c2nc(CC(c3ccccc3)c3cc(N)nc4n[nH]nc34)[nH]c2c1.
What is the InChIKey of 2-[2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-7-phenyl-3H-benzimidazole-5-carbonitrile?
The InChIKey is XFVKWKXFDWUJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N8/c28-15-16-11-20(18-9-5-2-6-10-18)25-22(12-16)30-24(32-25)14-19(17-7-3-1-4-8-17)21-13-23(29)31-27-26(21)33-35-34-27/h1-13,19H,14H2,(H,30,32)(H3,29,31,33,34,35).
What are the key properties of 2-[2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-7-phenyl-3H-benzimidazole-5-carbonitrile?
2-[2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-7-phenyl-3H-benzimidazole-5-carbonitrile has a molecular weight of 456.51 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-7-phenyl-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 155099335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).