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

C15H13N5O — CID 82590328

IUPAC1-(4-methoxyphenyl)-3H-[1,2,4]triazolo[4,3-a]benzimidazol-7-amine
SMILESCOc1ccc(-c2n[nH]c3nc4ccc(N)cc4n23)cc1
InChIInChI=1S/C15H13N5O/c1-21-11-5-2-9(3-6-11)14-18-19-15-17-12-7-4-10(16)8-13(12)20(14)15/h2-8H,16H2,1H3,(H,17,19)
InChIKeyFRPDUBPYDSPJEH-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.47
Rot. Bonds2

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

1-(4-methoxyphenyl)-3H-[1,2,4]triazolo[4,3-a]benzimidazol-7-amine (PubChem CID 82590328) has the molecular formula C15H13N5O and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3H-[1,2,4]triazolo[4,3-a]benzimidazol-7-amine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3H-[1,2,4]triazolo[4,3-a]benzimidazol-7-amine
PubChem CID82590328
Molecular FormulaC15H13N5O
Molecular Weight279.30 g/mol
Exact Mass279.11
IUPAC Name1-(4-methoxyphenyl)-3H-[1,2,4]triazolo[4,3-a]benzimidazol-7-amine
SMILESCOc1ccc(-c2n[nH]c3nc4ccc(N)cc4n23)cc1
InChIInChI=1S/C15H13N5O/c1-21-11-5-2-9(3-6-11)14-18-19-15-17-12-7-4-10(16)8-13(12)20(14)15/h2-8H,16H2,1H3,(H,17,19)
InChIKeyFRPDUBPYDSPJEH-UHFFFAOYSA-N
XLogP2.47
TPSA81.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-3H-[1,2,4]triazolo[4,3-a]benzimidazol-7-amine?
The IUPAC name of 1-(4-methoxyphenyl)-3H-[1,2,4]triazolo[4,3-a]benzimidazol-7-amine (CID 82590328) is 1-(4-methoxyphenyl)-3H-[1,2,4]triazolo[4,3-a]benzimidazol-7-amine.
What is the SMILES notation for 1-(4-methoxyphenyl)-3H-[1,2,4]triazolo[4,3-a]benzimidazol-7-amine?
The canonical SMILES for 1-(4-methoxyphenyl)-3H-[1,2,4]triazolo[4,3-a]benzimidazol-7-amine is COc1ccc(-c2n[nH]c3nc4ccc(N)cc4n23)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3H-[1,2,4]triazolo[4,3-a]benzimidazol-7-amine?
The InChIKey is FRPDUBPYDSPJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O/c1-21-11-5-2-9(3-6-11)14-18-19-15-17-12-7-4-10(16)8-13(12)20(14)15/h2-8H,16H2,1H3,(H,17,19).
What are the key properties of 1-(4-methoxyphenyl)-3H-[1,2,4]triazolo[4,3-a]benzimidazol-7-amine?
1-(4-methoxyphenyl)-3H-[1,2,4]triazolo[4,3-a]benzimidazol-7-amine has a molecular weight of 279.30 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3H-[1,2,4]triazolo[4,3-a]benzimidazol-7-amine is sourced from PubChem (CID 82590328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).