(4-benzyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine

C12H16N4O — CID 83895252

IUPAC(4-benzyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine
SMILESCCOc1nnc(CN)n1Cc1ccccc1
InChIInChI=1S/C12H16N4O/c1-2-17-12-15-14-11(8-13)16(12)9-10-6-4-3-5-7-10/h3-7H,2,8-9,13H2,1H3
InChIKeyITKUFKLYOYBYKG-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.18
Rot. Bonds5

About (4-benzyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine

(4-benzyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine (PubChem CID 83895252) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is (4-benzyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine.

Molecular Properties

Compound Name(4-benzyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine
PubChem CID83895252
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name(4-benzyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine
SMILESCCOc1nnc(CN)n1Cc1ccccc1
InChIInChI=1S/C12H16N4O/c1-2-17-12-15-14-11(8-13)16(12)9-10-6-4-3-5-7-10/h3-7H,2,8-9,13H2,1H3
InChIKeyITKUFKLYOYBYKG-UHFFFAOYSA-N
XLogP1.18
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-benzyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine?
The IUPAC name of (4-benzyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine (CID 83895252) is (4-benzyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine.
What is the SMILES notation for (4-benzyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine?
The canonical SMILES for (4-benzyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine is CCOc1nnc(CN)n1Cc1ccccc1.
What is the InChIKey of (4-benzyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine?
The InChIKey is ITKUFKLYOYBYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-2-17-12-15-14-11(8-13)16(12)9-10-6-4-3-5-7-10/h3-7H,2,8-9,13H2,1H3.
What are the key properties of (4-benzyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine?
(4-benzyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine has a molecular weight of 232.29 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine is sourced from PubChem (CID 83895252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).