4-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethoxy]aniline

C13H15N5O — CID 91739065

IUPAC4-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethoxy]aniline
SMILESCc1cc2nnc(CCOc3ccc(N)cc3)n2[nH]1
InChIInChI=1S/C13H15N5O/c1-9-8-13-16-15-12(18(13)17-9)6-7-19-11-4-2-10(14)3-5-11/h2-5,8,17H,6-7,14H2,1H3
InChIKeyLPSVBYVLFMIRHV-UHFFFAOYSA-N
MW257.30 g/mol
LogP1.57
Rot. Bonds4

About 4-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethoxy]aniline

4-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethoxy]aniline (PubChem CID 91739065) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is 4-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethoxy]aniline.

Molecular Properties

Compound Name4-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethoxy]aniline
PubChem CID91739065
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC Name4-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethoxy]aniline
SMILESCc1cc2nnc(CCOc3ccc(N)cc3)n2[nH]1
InChIInChI=1S/C13H15N5O/c1-9-8-13-16-15-12(18(13)17-9)6-7-19-11-4-2-10(14)3-5-11/h2-5,8,17H,6-7,14H2,1H3
InChIKeyLPSVBYVLFMIRHV-UHFFFAOYSA-N
XLogP1.57
TPSA81.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethoxy]aniline?
The IUPAC name of 4-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethoxy]aniline (CID 91739065) is 4-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethoxy]aniline.
What is the SMILES notation for 4-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethoxy]aniline?
The canonical SMILES for 4-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethoxy]aniline is Cc1cc2nnc(CCOc3ccc(N)cc3)n2[nH]1.
What is the InChIKey of 4-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethoxy]aniline?
The InChIKey is LPSVBYVLFMIRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O/c1-9-8-13-16-15-12(18(13)17-9)6-7-19-11-4-2-10(14)3-5-11/h2-5,8,17H,6-7,14H2,1H3.
What are the key properties of 4-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethoxy]aniline?
4-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethoxy]aniline has a molecular weight of 257.30 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethoxy]aniline is sourced from PubChem (CID 91739065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).