1-(2-phenylpropan-2-yl)-3H-[1,2,4]triazolo[4,3-a]benzimidazol-7-amine

C17H17N5 — CID 82590338

IUPAC1-(2-phenylpropan-2-yl)-3H-[1,2,4]triazolo[4,3-a]benzimidazol-7-amine
SMILESCC(C)(c1ccccc1)c1n[nH]c2nc3ccc(N)cc3n12
InChIInChI=1S/C17H17N5/c1-17(2,11-6-4-3-5-7-11)15-20-21-16-19-13-9-8-12(18)10-14(13)22(15)16/h3-10H,18H2,1-2H3,(H,19,21)
InChIKeyCFZGWZDCLQQCBQ-UHFFFAOYSA-N
MW291.36 g/mol
LogP3.12
Rot. Bonds2

About 1-(2-phenylpropan-2-yl)-3H-[1,2,4]triazolo[4,3-a]benzimidazol-7-amine

1-(2-phenylpropan-2-yl)-3H-[1,2,4]triazolo[4,3-a]benzimidazol-7-amine (PubChem CID 82590338) has the molecular formula C17H17N5 and a molecular weight of 291.36 g/mol. Its IUPAC name is 1-(2-phenylpropan-2-yl)-3H-[1,2,4]triazolo[4,3-a]benzimidazol-7-amine.

Molecular Properties

Compound Name1-(2-phenylpropan-2-yl)-3H-[1,2,4]triazolo[4,3-a]benzimidazol-7-amine
PubChem CID82590338
Molecular FormulaC17H17N5
Molecular Weight291.36 g/mol
Exact Mass291.15
IUPAC Name1-(2-phenylpropan-2-yl)-3H-[1,2,4]triazolo[4,3-a]benzimidazol-7-amine
SMILESCC(C)(c1ccccc1)c1n[nH]c2nc3ccc(N)cc3n12
InChIInChI=1S/C17H17N5/c1-17(2,11-6-4-3-5-7-11)15-20-21-16-19-13-9-8-12(18)10-14(13)22(15)16/h3-10H,18H2,1-2H3,(H,19,21)
InChIKeyCFZGWZDCLQQCBQ-UHFFFAOYSA-N
XLogP3.12
TPSA72.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylpropan-2-yl)-3H-[1,2,4]triazolo[4,3-a]benzimidazol-7-amine?
The IUPAC name of 1-(2-phenylpropan-2-yl)-3H-[1,2,4]triazolo[4,3-a]benzimidazol-7-amine (CID 82590338) is 1-(2-phenylpropan-2-yl)-3H-[1,2,4]triazolo[4,3-a]benzimidazol-7-amine.
What is the SMILES notation for 1-(2-phenylpropan-2-yl)-3H-[1,2,4]triazolo[4,3-a]benzimidazol-7-amine?
The canonical SMILES for 1-(2-phenylpropan-2-yl)-3H-[1,2,4]triazolo[4,3-a]benzimidazol-7-amine is CC(C)(c1ccccc1)c1n[nH]c2nc3ccc(N)cc3n12.
What is the InChIKey of 1-(2-phenylpropan-2-yl)-3H-[1,2,4]triazolo[4,3-a]benzimidazol-7-amine?
The InChIKey is CFZGWZDCLQQCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5/c1-17(2,11-6-4-3-5-7-11)15-20-21-16-19-13-9-8-12(18)10-14(13)22(15)16/h3-10H,18H2,1-2H3,(H,19,21).
What are the key properties of 1-(2-phenylpropan-2-yl)-3H-[1,2,4]triazolo[4,3-a]benzimidazol-7-amine?
1-(2-phenylpropan-2-yl)-3H-[1,2,4]triazolo[4,3-a]benzimidazol-7-amine has a molecular weight of 291.36 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylpropan-2-yl)-3H-[1,2,4]triazolo[4,3-a]benzimidazol-7-amine is sourced from PubChem (CID 82590338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).