2-methylpropyl 3-(5-methyl-1H-1,2,4-triazol-3-yl)butanoate

C11H19N3O2 — CID 123900234

IUPAC2-methylpropyl 3-(5-methyl-1H-1,2,4-triazol-3-yl)butanoate
SMILESCc1nc(C(C)CC(=O)OCC(C)C)n[nH]1
InChIInChI=1S/C11H19N3O2/c1-7(2)6-16-10(15)5-8(3)11-12-9(4)13-14-11/h7-8H,5-6H2,1-4H3,(H,12,13,14)
InChIKeyYNHKENKDFRQIOM-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.81
Rot. Bonds5

About 2-methylpropyl 3-(5-methyl-1H-1,2,4-triazol-3-yl)butanoate

2-methylpropyl 3-(5-methyl-1H-1,2,4-triazol-3-yl)butanoate (PubChem CID 123900234) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-methylpropyl 3-(5-methyl-1H-1,2,4-triazol-3-yl)butanoate.

Molecular Properties

Compound Name2-methylpropyl 3-(5-methyl-1H-1,2,4-triazol-3-yl)butanoate
PubChem CID123900234
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name2-methylpropyl 3-(5-methyl-1H-1,2,4-triazol-3-yl)butanoate
SMILESCc1nc(C(C)CC(=O)OCC(C)C)n[nH]1
InChIInChI=1S/C11H19N3O2/c1-7(2)6-16-10(15)5-8(3)11-12-9(4)13-14-11/h7-8H,5-6H2,1-4H3,(H,12,13,14)
InChIKeyYNHKENKDFRQIOM-UHFFFAOYSA-N
XLogP1.81
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-(5-methyl-1H-1,2,4-triazol-3-yl)butanoate?
The IUPAC name of 2-methylpropyl 3-(5-methyl-1H-1,2,4-triazol-3-yl)butanoate (CID 123900234) is 2-methylpropyl 3-(5-methyl-1H-1,2,4-triazol-3-yl)butanoate.
What is the SMILES notation for 2-methylpropyl 3-(5-methyl-1H-1,2,4-triazol-3-yl)butanoate?
The canonical SMILES for 2-methylpropyl 3-(5-methyl-1H-1,2,4-triazol-3-yl)butanoate is Cc1nc(C(C)CC(=O)OCC(C)C)n[nH]1.
What is the InChIKey of 2-methylpropyl 3-(5-methyl-1H-1,2,4-triazol-3-yl)butanoate?
The InChIKey is YNHKENKDFRQIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-7(2)6-16-10(15)5-8(3)11-12-9(4)13-14-11/h7-8H,5-6H2,1-4H3,(H,12,13,14).
What are the key properties of 2-methylpropyl 3-(5-methyl-1H-1,2,4-triazol-3-yl)butanoate?
2-methylpropyl 3-(5-methyl-1H-1,2,4-triazol-3-yl)butanoate has a molecular weight of 225.29 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-(5-methyl-1H-1,2,4-triazol-3-yl)butanoate is sourced from PubChem (CID 123900234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).