3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-N-propan-2-ylpropan-1-amine

C9H18N4O — CID 106598202

IUPAC3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCOc1ncn(C)n1
InChIInChI=1S/C9H18N4O/c1-8(2)10-5-4-6-14-9-11-7-13(3)12-9/h7-8,10H,4-6H2,1-3H3
InChIKeyNYZCXRSVSZNLRK-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.58
Rot. Bonds6

About 3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-N-propan-2-ylpropan-1-amine

3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-N-propan-2-ylpropan-1-amine (PubChem CID 106598202) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-N-propan-2-ylpropan-1-amine
PubChem CID106598202
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC Name3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCOc1ncn(C)n1
InChIInChI=1S/C9H18N4O/c1-8(2)10-5-4-6-14-9-11-7-13(3)12-9/h7-8,10H,4-6H2,1-3H3
InChIKeyNYZCXRSVSZNLRK-UHFFFAOYSA-N
XLogP0.58
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-N-propan-2-ylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-N-propan-2-ylpropan-1-amine (CID 106598202) is 3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-N-propan-2-ylpropan-1-amine is CC(C)NCCCOc1ncn(C)n1.
What is the InChIKey of 3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-N-propan-2-ylpropan-1-amine?
The InChIKey is NYZCXRSVSZNLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O/c1-8(2)10-5-4-6-14-9-11-7-13(3)12-9/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-N-propan-2-ylpropan-1-amine?
3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-N-propan-2-ylpropan-1-amine has a molecular weight of 198.27 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 106598202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).