2-[1-(3-aminophenyl)-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]ethanol

C16H15N5O — CID 82590380

IUPAC2-[1-(3-aminophenyl)-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]ethanol
SMILESNc1cccc(-c2nnc3n(CCO)c4ccccc4n23)c1
InChIInChI=1S/C16H15N5O/c17-12-5-3-4-11(10-12)15-18-19-16-20(8-9-22)13-6-1-2-7-14(13)21(15)16/h1-7,10,22H,8-9,17H2
InChIKeyFOMCLAOHGQZMBM-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.93
Rot. Bonds3

About 2-[1-(3-aminophenyl)-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]ethanol

2-[1-(3-aminophenyl)-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]ethanol (PubChem CID 82590380) has the molecular formula C16H15N5O and a molecular weight of 293.33 g/mol. Its IUPAC name is 2-[1-(3-aminophenyl)-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-(3-aminophenyl)-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]ethanol
PubChem CID82590380
Molecular FormulaC16H15N5O
Molecular Weight293.33 g/mol
Exact Mass293.13
IUPAC Name2-[1-(3-aminophenyl)-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]ethanol
SMILESNc1cccc(-c2nnc3n(CCO)c4ccccc4n23)c1
InChIInChI=1S/C16H15N5O/c17-12-5-3-4-11(10-12)15-18-19-16-20(8-9-22)13-6-1-2-7-14(13)21(15)16/h1-7,10,22H,8-9,17H2
InChIKeyFOMCLAOHGQZMBM-UHFFFAOYSA-N
XLogP1.93
TPSA81.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-aminophenyl)-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide
CID 82590372
3-[2-(3-aminophenyl)benzimidazol-1-yl]propanethioamide
CID 82149839
2-[2-[2-(3-aminophenyl)phenyl]-4,5-diphenylimidazol-1-yl]ethanol
CID 20577222
3,5-bis(3-aminophenyl)-1,2,4-triazol-4-amine
CID 5302316
3-(5-methyl-4-propyl-1,2,4-triazol-3-yl)aniline
CID 61376254
2-[4-amino-2-(3-methylphenyl)benzimidazol-1-yl]ethanol
CID 82067826
2-(3-aminophenyl)benzimidazol-1-amine
CID 83430363
2-(3-aminocarbazol-9-yl)ethanol;hydrochloride
CID 66915381
2-[2-(5-amino-2-methylphenyl)benzimidazol-1-yl]ethanol
CID 63652268
4-benzyl-1-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7125865
2-[2-[4-[1-(2-hydroxyethyl)benzimidazol-2-yl]phenyl]benzimidazol-1-yl]ethanol
CID 174213303
2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4764221

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-aminophenyl)-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]ethanol?
The IUPAC name of 2-[1-(3-aminophenyl)-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]ethanol (CID 82590380) is 2-[1-(3-aminophenyl)-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]ethanol.
What is the SMILES notation for 2-[1-(3-aminophenyl)-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]ethanol?
The canonical SMILES for 2-[1-(3-aminophenyl)-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]ethanol is Nc1cccc(-c2nnc3n(CCO)c4ccccc4n23)c1.
What is the InChIKey of 2-[1-(3-aminophenyl)-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]ethanol?
The InChIKey is FOMCLAOHGQZMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O/c17-12-5-3-4-11(10-12)15-18-19-16-20(8-9-22)13-6-1-2-7-14(13)21(15)16/h1-7,10,22H,8-9,17H2.
What are the key properties of 2-[1-(3-aminophenyl)-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]ethanol?
2-[1-(3-aminophenyl)-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]ethanol has a molecular weight of 293.33 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-aminophenyl)-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]ethanol is sourced from PubChem (CID 82590380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).