[1-[4-[3-(methylamino)propyl]phenyl]triazol-4-yl]methyl acetate

C15H20N4O2 — CID 143417666

IUPAC[1-[4-[3-(methylamino)propyl]phenyl]triazol-4-yl]methyl acetate
SMILESCNCCCc1ccc(-n2cc(COC(C)=O)nn2)cc1
InChIInChI=1S/C15H20N4O2/c1-12(20)21-11-14-10-19(18-17-14)15-7-5-13(6-8-15)4-3-9-16-2/h5-8,10,16H,3-4,9,11H2,1-2H3
InChIKeyDANNENNITWPXEQ-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.48
Rot. Bonds7

About [1-[4-[3-(methylamino)propyl]phenyl]triazol-4-yl]methyl acetate

[1-[4-[3-(methylamino)propyl]phenyl]triazol-4-yl]methyl acetate (PubChem CID 143417666) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is [1-[4-[3-(methylamino)propyl]phenyl]triazol-4-yl]methyl acetate.

Molecular Properties

Compound Name[1-[4-[3-(methylamino)propyl]phenyl]triazol-4-yl]methyl acetate
PubChem CID143417666
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name[1-[4-[3-(methylamino)propyl]phenyl]triazol-4-yl]methyl acetate
SMILESCNCCCc1ccc(-n2cc(COC(C)=O)nn2)cc1
InChIInChI=1S/C15H20N4O2/c1-12(20)21-11-14-10-19(18-17-14)15-7-5-13(6-8-15)4-3-9-16-2/h5-8,10,16H,3-4,9,11H2,1-2H3
InChIKeyDANNENNITWPXEQ-UHFFFAOYSA-N
XLogP1.48
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[3-(methylamino)propyl]phenyl]triazol-4-yl]methyl acetate?
The IUPAC name of [1-[4-[3-(methylamino)propyl]phenyl]triazol-4-yl]methyl acetate (CID 143417666) is [1-[4-[3-(methylamino)propyl]phenyl]triazol-4-yl]methyl acetate.
What is the SMILES notation for [1-[4-[3-(methylamino)propyl]phenyl]triazol-4-yl]methyl acetate?
The canonical SMILES for [1-[4-[3-(methylamino)propyl]phenyl]triazol-4-yl]methyl acetate is CNCCCc1ccc(-n2cc(COC(C)=O)nn2)cc1.
What is the InChIKey of [1-[4-[3-(methylamino)propyl]phenyl]triazol-4-yl]methyl acetate?
The InChIKey is DANNENNITWPXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-12(20)21-11-14-10-19(18-17-14)15-7-5-13(6-8-15)4-3-9-16-2/h5-8,10,16H,3-4,9,11H2,1-2H3.
What are the key properties of [1-[4-[3-(methylamino)propyl]phenyl]triazol-4-yl]methyl acetate?
[1-[4-[3-(methylamino)propyl]phenyl]triazol-4-yl]methyl acetate has a molecular weight of 288.35 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[3-(methylamino)propyl]phenyl]triazol-4-yl]methyl acetate is sourced from PubChem (CID 143417666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).