1-(1-benzyl-5-methyltriazol-4-yl)ethanone

C12H13N3O — CID 2764583

IUPAC1-(1-benzyl-5-methyltriazol-4-yl)ethanone
SMILESCC(=O)c1nnn(Cc2ccccc2)c1C
InChIInChI=1S/C12H13N3O/c1-9-12(10(2)16)13-14-15(9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKeyCSYWJMQGCVHNCY-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.84
Rot. Bonds3

About 1-(1-benzyl-5-methyltriazol-4-yl)ethanone

1-(1-benzyl-5-methyltriazol-4-yl)ethanone (PubChem CID 2764583) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 1-(1-benzyl-5-methyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(1-benzyl-5-methyltriazol-4-yl)ethanone
PubChem CID2764583
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name1-(1-benzyl-5-methyltriazol-4-yl)ethanone
SMILESCC(=O)c1nnn(Cc2ccccc2)c1C
InChIInChI=1S/C12H13N3O/c1-9-12(10(2)16)13-14-15(9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKeyCSYWJMQGCVHNCY-UHFFFAOYSA-N
XLogP1.84
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-5-methyltriazol-4-yl)ethanone?
The IUPAC name of 1-(1-benzyl-5-methyltriazol-4-yl)ethanone (CID 2764583) is 1-(1-benzyl-5-methyltriazol-4-yl)ethanone.
What is the SMILES notation for 1-(1-benzyl-5-methyltriazol-4-yl)ethanone?
The canonical SMILES for 1-(1-benzyl-5-methyltriazol-4-yl)ethanone is CC(=O)c1nnn(Cc2ccccc2)c1C.
What is the InChIKey of 1-(1-benzyl-5-methyltriazol-4-yl)ethanone?
The InChIKey is CSYWJMQGCVHNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-9-12(10(2)16)13-14-15(9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3.
What are the key properties of 1-(1-benzyl-5-methyltriazol-4-yl)ethanone?
1-(1-benzyl-5-methyltriazol-4-yl)ethanone has a molecular weight of 215.26 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-5-methyltriazol-4-yl)ethanone is sourced from PubChem (CID 2764583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).