1-[(2-methyl-1,2,4-triazol-3-yl)methylidene]-2,3-dihydroinden-5-amine

C13H14N4 — CID 79880555

IUPAC1-[(2-methyl-1,2,4-triazol-3-yl)methylidene]-2,3-dihydroinden-5-amine
SMILESCn1ncnc1C=C1CCc2cc(N)ccc21
InChIInChI=1S/C13H14N4/c1-17-13(15-8-16-17)7-10-3-2-9-6-11(14)4-5-12(9)10/h4-8H,2-3,14H2,1H3
InChIKeyOKYIAWAOLQOBFA-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.88
Rot. Bonds1

About 1-[(2-methyl-1,2,4-triazol-3-yl)methylidene]-2,3-dihydroinden-5-amine

1-[(2-methyl-1,2,4-triazol-3-yl)methylidene]-2,3-dihydroinden-5-amine (PubChem CID 79880555) has the molecular formula C13H14N4 and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-[(2-methyl-1,2,4-triazol-3-yl)methylidene]-2,3-dihydroinden-5-amine.

Molecular Properties

Compound Name1-[(2-methyl-1,2,4-triazol-3-yl)methylidene]-2,3-dihydroinden-5-amine
PubChem CID79880555
Molecular FormulaC13H14N4
Molecular Weight226.28 g/mol
Exact Mass226.12
IUPAC Name1-[(2-methyl-1,2,4-triazol-3-yl)methylidene]-2,3-dihydroinden-5-amine
SMILESCn1ncnc1C=C1CCc2cc(N)ccc21
InChIInChI=1S/C13H14N4/c1-17-13(15-8-16-17)7-10-3-2-9-6-11(14)4-5-12(9)10/h4-8H,2-3,14H2,1H3
InChIKeyOKYIAWAOLQOBFA-UHFFFAOYSA-N
XLogP1.88
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
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-methyl-1,2,4-triazol-3-yl)methylidene]-2,3-dihydroinden-5-amine?
The IUPAC name of 1-[(2-methyl-1,2,4-triazol-3-yl)methylidene]-2,3-dihydroinden-5-amine (CID 79880555) is 1-[(2-methyl-1,2,4-triazol-3-yl)methylidene]-2,3-dihydroinden-5-amine.
What is the SMILES notation for 1-[(2-methyl-1,2,4-triazol-3-yl)methylidene]-2,3-dihydroinden-5-amine?
The canonical SMILES for 1-[(2-methyl-1,2,4-triazol-3-yl)methylidene]-2,3-dihydroinden-5-amine is Cn1ncnc1C=C1CCc2cc(N)ccc21.
What is the InChIKey of 1-[(2-methyl-1,2,4-triazol-3-yl)methylidene]-2,3-dihydroinden-5-amine?
The InChIKey is OKYIAWAOLQOBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4/c1-17-13(15-8-16-17)7-10-3-2-9-6-11(14)4-5-12(9)10/h4-8H,2-3,14H2,1H3.
What are the key properties of 1-[(2-methyl-1,2,4-triazol-3-yl)methylidene]-2,3-dihydroinden-5-amine?
1-[(2-methyl-1,2,4-triazol-3-yl)methylidene]-2,3-dihydroinden-5-amine has a molecular weight of 226.28 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,2,4-triazol-3-yl)methylidene]-2,3-dihydroinden-5-amine is sourced from PubChem (CID 79880555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).