2-methoxy-1-[3-(2-methylprop-2-enyl)triazol-4-yl]ethanone

C9H13N3O2 — CID 165459857

IUPAC2-methoxy-1-[3-(2-methylprop-2-enyl)triazol-4-yl]ethanone
SMILESC=C(C)Cn1nncc1C(=O)COC
InChIInChI=1S/C9H13N3O2/c1-7(2)5-12-8(4-10-11-12)9(13)6-14-3/h4H,1,5-6H2,2-3H3
InChIKeyVKTAKBGHWVQTER-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.68
Rot. Bonds5

About 2-methoxy-1-[3-(2-methylprop-2-enyl)triazol-4-yl]ethanone

2-methoxy-1-[3-(2-methylprop-2-enyl)triazol-4-yl]ethanone (PubChem CID 165459857) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-methoxy-1-[3-(2-methylprop-2-enyl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[3-(2-methylprop-2-enyl)triazol-4-yl]ethanone
PubChem CID165459857
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name2-methoxy-1-[3-(2-methylprop-2-enyl)triazol-4-yl]ethanone
SMILESC=C(C)Cn1nncc1C(=O)COC
InChIInChI=1S/C9H13N3O2/c1-7(2)5-12-8(4-10-11-12)9(13)6-14-3/h4H,1,5-6H2,2-3H3
InChIKeyVKTAKBGHWVQTER-UHFFFAOYSA-N
XLogP0.68
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[3-(2-methylprop-2-enyl)triazol-4-yl]ethanone?
The IUPAC name of 2-methoxy-1-[3-(2-methylprop-2-enyl)triazol-4-yl]ethanone (CID 165459857) is 2-methoxy-1-[3-(2-methylprop-2-enyl)triazol-4-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[3-(2-methylprop-2-enyl)triazol-4-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[3-(2-methylprop-2-enyl)triazol-4-yl]ethanone is C=C(C)Cn1nncc1C(=O)COC.
What is the InChIKey of 2-methoxy-1-[3-(2-methylprop-2-enyl)triazol-4-yl]ethanone?
The InChIKey is VKTAKBGHWVQTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-7(2)5-12-8(4-10-11-12)9(13)6-14-3/h4H,1,5-6H2,2-3H3.
What are the key properties of 2-methoxy-1-[3-(2-methylprop-2-enyl)triazol-4-yl]ethanone?
2-methoxy-1-[3-(2-methylprop-2-enyl)triazol-4-yl]ethanone has a molecular weight of 195.22 g/mol, XLogP of 0.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[3-(2-methylprop-2-enyl)triazol-4-yl]ethanone is sourced from PubChem (CID 165459857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).