3-[(3-propyl-1H-1,2,4-triazol-5-yl)methoxy]aniline

C12H16N4O — CID 63771862

IUPAC3-[(3-propyl-1H-1,2,4-triazol-5-yl)methoxy]aniline
SMILESCCCc1n[nH]c(COc2cccc(N)c2)n1
InChIInChI=1S/C12H16N4O/c1-2-4-11-14-12(16-15-11)8-17-10-6-3-5-9(13)7-10/h3,5-7H,2,4,8,13H2,1H3,(H,14,15,16)
InChIKeyZPIYYLVYBJMLFB-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.92
Rot. Bonds5

About 3-[(3-propyl-1H-1,2,4-triazol-5-yl)methoxy]aniline

3-[(3-propyl-1H-1,2,4-triazol-5-yl)methoxy]aniline (PubChem CID 63771862) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 3-[(3-propyl-1H-1,2,4-triazol-5-yl)methoxy]aniline.

Molecular Properties

Compound Name3-[(3-propyl-1H-1,2,4-triazol-5-yl)methoxy]aniline
PubChem CID63771862
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name3-[(3-propyl-1H-1,2,4-triazol-5-yl)methoxy]aniline
SMILESCCCc1n[nH]c(COc2cccc(N)c2)n1
InChIInChI=1S/C12H16N4O/c1-2-4-11-14-12(16-15-11)8-17-10-6-3-5-9(13)7-10/h3,5-7H,2,4,8,13H2,1H3,(H,14,15,16)
InChIKeyZPIYYLVYBJMLFB-UHFFFAOYSA-N
XLogP1.92
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.92
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 3-[(3-propyl-1H-1,2,4-triazol-5-yl)methoxy]aniline?
The IUPAC name of 3-[(3-propyl-1H-1,2,4-triazol-5-yl)methoxy]aniline (CID 63771862) is 3-[(3-propyl-1H-1,2,4-triazol-5-yl)methoxy]aniline.
What is the SMILES notation for 3-[(3-propyl-1H-1,2,4-triazol-5-yl)methoxy]aniline?
The canonical SMILES for 3-[(3-propyl-1H-1,2,4-triazol-5-yl)methoxy]aniline is CCCc1n[nH]c(COc2cccc(N)c2)n1.
What is the InChIKey of 3-[(3-propyl-1H-1,2,4-triazol-5-yl)methoxy]aniline?
The InChIKey is ZPIYYLVYBJMLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-2-4-11-14-12(16-15-11)8-17-10-6-3-5-9(13)7-10/h3,5-7H,2,4,8,13H2,1H3,(H,14,15,16).
What are the key properties of 3-[(3-propyl-1H-1,2,4-triazol-5-yl)methoxy]aniline?
3-[(3-propyl-1H-1,2,4-triazol-5-yl)methoxy]aniline has a molecular weight of 232.29 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-propyl-1H-1,2,4-triazol-5-yl)methoxy]aniline is sourced from PubChem (CID 63771862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).