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

C12H14N4O — CID 55241497

IUPAC4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methoxy]aniline
SMILESNc1ccc(OCc2nc(C3CC3)n[nH]2)cc1
InChIInChI=1S/C12H14N4O/c13-9-3-5-10(6-4-9)17-7-11-14-12(16-15-11)8-1-2-8/h3-6,8H,1-2,7,13H2,(H,14,15,16)
InChIKeyOAZQWIQVNMCSCL-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.84
Rot. Bonds4

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

4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methoxy]aniline (PubChem CID 55241497) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methoxy]aniline.

Molecular Properties

Compound Name4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methoxy]aniline
PubChem CID55241497
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methoxy]aniline
SMILESNc1ccc(OCc2nc(C3CC3)n[nH]2)cc1
InChIInChI=1S/C12H14N4O/c13-9-3-5-10(6-4-9)17-7-11-14-12(16-15-11)8-1-2-8/h3-6,8H,1-2,7,13H2,(H,14,15,16)
InChIKeyOAZQWIQVNMCSCL-UHFFFAOYSA-N
XLogP1.84
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methoxy]aniline?
The IUPAC name of 4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methoxy]aniline (CID 55241497) is 4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methoxy]aniline.
What is the SMILES notation for 4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methoxy]aniline?
The canonical SMILES for 4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methoxy]aniline is Nc1ccc(OCc2nc(C3CC3)n[nH]2)cc1.
What is the InChIKey of 4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methoxy]aniline?
The InChIKey is OAZQWIQVNMCSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c13-9-3-5-10(6-4-9)17-7-11-14-12(16-15-11)8-1-2-8/h3-6,8H,1-2,7,13H2,(H,14,15,16).
What are the key properties of 4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methoxy]aniline?
4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methoxy]aniline has a molecular weight of 230.27 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methoxy]aniline is sourced from PubChem (CID 55241497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).