1-cyclopropyl-2-methyl-3-(1-methyltriazol-4-yl)propane-1,3-dione

C10H13N3O2 — CID 165484467

IUPAC1-cyclopropyl-2-methyl-3-(1-methyltriazol-4-yl)propane-1,3-dione
SMILESCC(C(=O)c1cn(C)nn1)C(=O)C1CC1
InChIInChI=1S/C10H13N3O2/c1-6(9(14)7-3-4-7)10(15)8-5-13(2)12-11-8/h5-7H,3-4H2,1-2H3
InChIKeyVNEKTAQTFUAIFD-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.61
Rot. Bonds4

About 1-cyclopropyl-2-methyl-3-(1-methyltriazol-4-yl)propane-1,3-dione

1-cyclopropyl-2-methyl-3-(1-methyltriazol-4-yl)propane-1,3-dione (PubChem CID 165484467) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is 1-cyclopropyl-2-methyl-3-(1-methyltriazol-4-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-2-methyl-3-(1-methyltriazol-4-yl)propane-1,3-dione
PubChem CID165484467
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name1-cyclopropyl-2-methyl-3-(1-methyltriazol-4-yl)propane-1,3-dione
SMILESCC(C(=O)c1cn(C)nn1)C(=O)C1CC1
InChIInChI=1S/C10H13N3O2/c1-6(9(14)7-3-4-7)10(15)8-5-13(2)12-11-8/h5-7H,3-4H2,1-2H3
InChIKeyVNEKTAQTFUAIFD-UHFFFAOYSA-N
XLogP0.61
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-methyl-3-(1-methyltriazol-4-yl)propane-1,3-dione?
The IUPAC name of 1-cyclopropyl-2-methyl-3-(1-methyltriazol-4-yl)propane-1,3-dione (CID 165484467) is 1-cyclopropyl-2-methyl-3-(1-methyltriazol-4-yl)propane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-2-methyl-3-(1-methyltriazol-4-yl)propane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-2-methyl-3-(1-methyltriazol-4-yl)propane-1,3-dione is CC(C(=O)c1cn(C)nn1)C(=O)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-methyl-3-(1-methyltriazol-4-yl)propane-1,3-dione?
The InChIKey is VNEKTAQTFUAIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-6(9(14)7-3-4-7)10(15)8-5-13(2)12-11-8/h5-7H,3-4H2,1-2H3.
What are the key properties of 1-cyclopropyl-2-methyl-3-(1-methyltriazol-4-yl)propane-1,3-dione?
1-cyclopropyl-2-methyl-3-(1-methyltriazol-4-yl)propane-1,3-dione has a molecular weight of 207.23 g/mol, XLogP of 0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-methyl-3-(1-methyltriazol-4-yl)propane-1,3-dione is sourced from PubChem (CID 165484467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).