1-(2-methylpropyl)-4-(naphthalen-2-yloxymethyl)triazole

C17H19N3O — CID 134141058

IUPAC1-(2-methylpropyl)-4-(naphthalen-2-yloxymethyl)triazole
SMILESCC(C)Cn1cc(COc2ccc3ccccc3c2)nn1
InChIInChI=1S/C17H19N3O/c1-13(2)10-20-11-16(18-19-20)12-21-17-8-7-14-5-3-4-6-15(14)9-17/h3-9,11,13H,10,12H2,1-2H3
InChIKeyBYIITMDCNSDNEF-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.67
Rot. Bonds5

About 1-(2-methylpropyl)-4-(naphthalen-2-yloxymethyl)triazole

1-(2-methylpropyl)-4-(naphthalen-2-yloxymethyl)triazole (PubChem CID 134141058) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-(2-methylpropyl)-4-(naphthalen-2-yloxymethyl)triazole.

Molecular Properties

Compound Name1-(2-methylpropyl)-4-(naphthalen-2-yloxymethyl)triazole
PubChem CID134141058
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name1-(2-methylpropyl)-4-(naphthalen-2-yloxymethyl)triazole
SMILESCC(C)Cn1cc(COc2ccc3ccccc3c2)nn1
InChIInChI=1S/C17H19N3O/c1-13(2)10-20-11-16(18-19-20)12-21-17-8-7-14-5-3-4-6-15(14)9-17/h3-9,11,13H,10,12H2,1-2H3
InChIKeyBYIITMDCNSDNEF-UHFFFAOYSA-N
XLogP3.67
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-4-(naphthalen-2-yloxymethyl)triazole?
The IUPAC name of 1-(2-methylpropyl)-4-(naphthalen-2-yloxymethyl)triazole (CID 134141058) is 1-(2-methylpropyl)-4-(naphthalen-2-yloxymethyl)triazole.
What is the SMILES notation for 1-(2-methylpropyl)-4-(naphthalen-2-yloxymethyl)triazole?
The canonical SMILES for 1-(2-methylpropyl)-4-(naphthalen-2-yloxymethyl)triazole is CC(C)Cn1cc(COc2ccc3ccccc3c2)nn1.
What is the InChIKey of 1-(2-methylpropyl)-4-(naphthalen-2-yloxymethyl)triazole?
The InChIKey is BYIITMDCNSDNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-13(2)10-20-11-16(18-19-20)12-21-17-8-7-14-5-3-4-6-15(14)9-17/h3-9,11,13H,10,12H2,1-2H3.
What are the key properties of 1-(2-methylpropyl)-4-(naphthalen-2-yloxymethyl)triazole?
1-(2-methylpropyl)-4-(naphthalen-2-yloxymethyl)triazole has a molecular weight of 281.36 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-4-(naphthalen-2-yloxymethyl)triazole is sourced from PubChem (CID 134141058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).