N-(2-methylpropoxy)-1-(5-phenyl-2H-triazol-4-yl)methanamine

C13H18N4O — CID 82709211

IUPACN-(2-methylpropoxy)-1-(5-phenyl-2H-triazol-4-yl)methanamine
SMILESCC(C)CONCc1n[nH]nc1-c1ccccc1
InChIInChI=1S/C13H18N4O/c1-10(2)9-18-14-8-12-13(16-17-15-12)11-6-4-3-5-7-11/h3-7,10,14H,8-9H2,1-2H3,(H,15,16,17)
InChIKeyWTZNJRSTLUNXNC-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.15
Rot. Bonds6

About N-(2-methylpropoxy)-1-(5-phenyl-2H-triazol-4-yl)methanamine

N-(2-methylpropoxy)-1-(5-phenyl-2H-triazol-4-yl)methanamine (PubChem CID 82709211) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is N-(2-methylpropoxy)-1-(5-phenyl-2H-triazol-4-yl)methanamine.

Molecular Properties

Compound NameN-(2-methylpropoxy)-1-(5-phenyl-2H-triazol-4-yl)methanamine
PubChem CID82709211
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC NameN-(2-methylpropoxy)-1-(5-phenyl-2H-triazol-4-yl)methanamine
SMILESCC(C)CONCc1n[nH]nc1-c1ccccc1
InChIInChI=1S/C13H18N4O/c1-10(2)9-18-14-8-12-13(16-17-15-12)11-6-4-3-5-7-11/h3-7,10,14H,8-9H2,1-2H3,(H,15,16,17)
InChIKeyWTZNJRSTLUNXNC-UHFFFAOYSA-N
XLogP2.15
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropoxy)-1-(5-phenyl-2H-triazol-4-yl)methanamine?
The IUPAC name of N-(2-methylpropoxy)-1-(5-phenyl-2H-triazol-4-yl)methanamine (CID 82709211) is N-(2-methylpropoxy)-1-(5-phenyl-2H-triazol-4-yl)methanamine.
What is the SMILES notation for N-(2-methylpropoxy)-1-(5-phenyl-2H-triazol-4-yl)methanamine?
The canonical SMILES for N-(2-methylpropoxy)-1-(5-phenyl-2H-triazol-4-yl)methanamine is CC(C)CONCc1n[nH]nc1-c1ccccc1.
What is the InChIKey of N-(2-methylpropoxy)-1-(5-phenyl-2H-triazol-4-yl)methanamine?
The InChIKey is WTZNJRSTLUNXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-10(2)9-18-14-8-12-13(16-17-15-12)11-6-4-3-5-7-11/h3-7,10,14H,8-9H2,1-2H3,(H,15,16,17).
What are the key properties of N-(2-methylpropoxy)-1-(5-phenyl-2H-triazol-4-yl)methanamine?
N-(2-methylpropoxy)-1-(5-phenyl-2H-triazol-4-yl)methanamine has a molecular weight of 246.31 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropoxy)-1-(5-phenyl-2H-triazol-4-yl)methanamine is sourced from PubChem (CID 82709211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).