4-benzyl-3-methoxy-5-methyl-1,2,4-triazole

C11H13N3O — CID 155312977

IUPAC4-benzyl-3-methoxy-5-methyl-1,2,4-triazole
SMILESCOc1nnc(C)n1Cc1ccccc1
InChIInChI=1S/C11H13N3O/c1-9-12-13-11(15-2)14(9)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
InChIKeyAYQPUJNZULINQR-UHFFFAOYSA-N
MW203.25 g/mol
LogP1.64
Rot. Bonds3

About 4-benzyl-3-methoxy-5-methyl-1,2,4-triazole

4-benzyl-3-methoxy-5-methyl-1,2,4-triazole (PubChem CID 155312977) has the molecular formula C11H13N3O and a molecular weight of 203.25 g/mol. Its IUPAC name is 4-benzyl-3-methoxy-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-methoxy-5-methyl-1,2,4-triazole
PubChem CID155312977
Molecular FormulaC11H13N3O
Molecular Weight203.25 g/mol
Exact Mass203.11
IUPAC Name4-benzyl-3-methoxy-5-methyl-1,2,4-triazole
SMILESCOc1nnc(C)n1Cc1ccccc1
InChIInChI=1S/C11H13N3O/c1-9-12-13-11(15-2)14(9)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
InChIKeyAYQPUJNZULINQR-UHFFFAOYSA-N
XLogP1.64
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-methoxy-5-methyl-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-methoxy-5-methyl-1,2,4-triazole (CID 155312977) is 4-benzyl-3-methoxy-5-methyl-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-methoxy-5-methyl-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-methoxy-5-methyl-1,2,4-triazole is COc1nnc(C)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-methoxy-5-methyl-1,2,4-triazole?
The InChIKey is AYQPUJNZULINQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c1-9-12-13-11(15-2)14(9)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3.
What are the key properties of 4-benzyl-3-methoxy-5-methyl-1,2,4-triazole?
4-benzyl-3-methoxy-5-methyl-1,2,4-triazole has a molecular weight of 203.25 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-methoxy-5-methyl-1,2,4-triazole is sourced from PubChem (CID 155312977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).