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

C15H22N4O — CID 103074978

IUPAC2-methyl-3-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-N-propylpropan-1-amine
SMILESCCCNCC(C)COc1ncn(-c2ccccc2)n1
InChIInChI=1S/C15H22N4O/c1-3-9-16-10-13(2)11-20-15-17-12-19(18-15)14-7-5-4-6-8-14/h4-8,12-13,16H,3,9-11H2,1-2H3
InChIKeyNTWFVUIHVZMYOH-UHFFFAOYSA-N
MW274.37 g/mol
LogP2.28
Rot. Bonds8

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

2-methyl-3-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-N-propylpropan-1-amine (PubChem CID 103074978) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 2-methyl-3-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-N-propylpropan-1-amine.

Molecular Properties

Compound Name2-methyl-3-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-N-propylpropan-1-amine
PubChem CID103074978
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name2-methyl-3-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-N-propylpropan-1-amine
SMILESCCCNCC(C)COc1ncn(-c2ccccc2)n1
InChIInChI=1S/C15H22N4O/c1-3-9-16-10-13(2)11-20-15-17-12-19(18-15)14-7-5-4-6-8-14/h4-8,12-13,16H,3,9-11H2,1-2H3
InChIKeyNTWFVUIHVZMYOH-UHFFFAOYSA-N
XLogP2.28
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-methyl-3-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-N-propylpropan-1-amine?
The IUPAC name of 2-methyl-3-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-N-propylpropan-1-amine (CID 103074978) is 2-methyl-3-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-N-propylpropan-1-amine.
What is the SMILES notation for 2-methyl-3-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-N-propylpropan-1-amine?
The canonical SMILES for 2-methyl-3-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-N-propylpropan-1-amine is CCCNCC(C)COc1ncn(-c2ccccc2)n1.
What is the InChIKey of 2-methyl-3-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-N-propylpropan-1-amine?
The InChIKey is NTWFVUIHVZMYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-3-9-16-10-13(2)11-20-15-17-12-19(18-15)14-7-5-4-6-8-14/h4-8,12-13,16H,3,9-11H2,1-2H3.
What are the key properties of 2-methyl-3-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-N-propylpropan-1-amine?
2-methyl-3-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-N-propylpropan-1-amine has a molecular weight of 274.37 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-N-propylpropan-1-amine is sourced from PubChem (CID 103074978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).