3-methyl-1-[3-(2-methylpropyl)triazol-4-yl]butan-1-one

C11H19N3O — CID 137470684

IUPAC3-methyl-1-[3-(2-methylpropyl)triazol-4-yl]butan-1-one
SMILESCC(C)CC(=O)c1cnnn1CC(C)C
InChIInChI=1S/C11H19N3O/c1-8(2)5-11(15)10-6-12-13-14(10)7-9(3)4/h6,8-9H,5,7H2,1-4H3
InChIKeyFYPRALWJPVEQKI-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.16
Rot. Bonds5

About 3-methyl-1-[3-(2-methylpropyl)triazol-4-yl]butan-1-one

3-methyl-1-[3-(2-methylpropyl)triazol-4-yl]butan-1-one (PubChem CID 137470684) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-methyl-1-[3-(2-methylpropyl)triazol-4-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[3-(2-methylpropyl)triazol-4-yl]butan-1-one
PubChem CID137470684
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name3-methyl-1-[3-(2-methylpropyl)triazol-4-yl]butan-1-one
SMILESCC(C)CC(=O)c1cnnn1CC(C)C
InChIInChI=1S/C11H19N3O/c1-8(2)5-11(15)10-6-12-13-14(10)7-9(3)4/h6,8-9H,5,7H2,1-4H3
InChIKeyFYPRALWJPVEQKI-UHFFFAOYSA-N
XLogP2.16
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(2-methylpropyl)triazol-4-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[3-(2-methylpropyl)triazol-4-yl]butan-1-one (CID 137470684) is 3-methyl-1-[3-(2-methylpropyl)triazol-4-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[3-(2-methylpropyl)triazol-4-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[3-(2-methylpropyl)triazol-4-yl]butan-1-one is CC(C)CC(=O)c1cnnn1CC(C)C.
What is the InChIKey of 3-methyl-1-[3-(2-methylpropyl)triazol-4-yl]butan-1-one?
The InChIKey is FYPRALWJPVEQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O/c1-8(2)5-11(15)10-6-12-13-14(10)7-9(3)4/h6,8-9H,5,7H2,1-4H3.
What are the key properties of 3-methyl-1-[3-(2-methylpropyl)triazol-4-yl]butan-1-one?
3-methyl-1-[3-(2-methylpropyl)triazol-4-yl]butan-1-one has a molecular weight of 209.29 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(2-methylpropyl)triazol-4-yl]butan-1-one is sourced from PubChem (CID 137470684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).