methyl 3-methyl-2-(1-methyltriazol-4-yl)butanoate

C9H15N3O2 — CID 142572729

IUPACmethyl 3-methyl-2-(1-methyltriazol-4-yl)butanoate
SMILESCOC(=O)C(c1cn(C)nn1)C(C)C
InChIInChI=1S/C9H15N3O2/c1-6(2)8(9(13)14-4)7-5-12(3)11-10-7/h5-6,8H,1-4H3
InChIKeyHIEYPNALPVMZBU-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.73
Rot. Bonds3

About methyl 3-methyl-2-(1-methyltriazol-4-yl)butanoate

methyl 3-methyl-2-(1-methyltriazol-4-yl)butanoate (PubChem CID 142572729) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is methyl 3-methyl-2-(1-methyltriazol-4-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(1-methyltriazol-4-yl)butanoate
PubChem CID142572729
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Namemethyl 3-methyl-2-(1-methyltriazol-4-yl)butanoate
SMILESCOC(=O)C(c1cn(C)nn1)C(C)C
InChIInChI=1S/C9H15N3O2/c1-6(2)8(9(13)14-4)7-5-12(3)11-10-7/h5-6,8H,1-4H3
InChIKeyHIEYPNALPVMZBU-UHFFFAOYSA-N
XLogP0.73
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(1-methyltriazol-4-yl)butanoate?
The IUPAC name of methyl 3-methyl-2-(1-methyltriazol-4-yl)butanoate (CID 142572729) is methyl 3-methyl-2-(1-methyltriazol-4-yl)butanoate.
What is the SMILES notation for methyl 3-methyl-2-(1-methyltriazol-4-yl)butanoate?
The canonical SMILES for methyl 3-methyl-2-(1-methyltriazol-4-yl)butanoate is COC(=O)C(c1cn(C)nn1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-(1-methyltriazol-4-yl)butanoate?
The InChIKey is HIEYPNALPVMZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-6(2)8(9(13)14-4)7-5-12(3)11-10-7/h5-6,8H,1-4H3.
What are the key properties of methyl 3-methyl-2-(1-methyltriazol-4-yl)butanoate?
methyl 3-methyl-2-(1-methyltriazol-4-yl)butanoate has a molecular weight of 197.24 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(1-methyltriazol-4-yl)butanoate is sourced from PubChem (CID 142572729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).