1-ethyl-4-[2-methyl-2-(3-methylbutoxy)propyl]triazole

C13H25N3O — CID 137455450

IUPAC1-ethyl-4-[2-methyl-2-(3-methylbutoxy)propyl]triazole
SMILESCCn1cc(CC(C)(C)OCCC(C)C)nn1
InChIInChI=1S/C13H25N3O/c1-6-16-10-12(14-15-16)9-13(4,5)17-8-7-11(2)3/h10-11H,6-9H2,1-5H3
InChIKeyMRUVEQPEIDIUCD-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.68
Rot. Bonds7

About 1-ethyl-4-[2-methyl-2-(3-methylbutoxy)propyl]triazole

1-ethyl-4-[2-methyl-2-(3-methylbutoxy)propyl]triazole (PubChem CID 137455450) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 1-ethyl-4-[2-methyl-2-(3-methylbutoxy)propyl]triazole.

Molecular Properties

Compound Name1-ethyl-4-[2-methyl-2-(3-methylbutoxy)propyl]triazole
PubChem CID137455450
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name1-ethyl-4-[2-methyl-2-(3-methylbutoxy)propyl]triazole
SMILESCCn1cc(CC(C)(C)OCCC(C)C)nn1
InChIInChI=1S/C13H25N3O/c1-6-16-10-12(14-15-16)9-13(4,5)17-8-7-11(2)3/h10-11H,6-9H2,1-5H3
InChIKeyMRUVEQPEIDIUCD-UHFFFAOYSA-N
XLogP2.68
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[2-methyl-2-(3-methylbutoxy)propyl]triazole?
The IUPAC name of 1-ethyl-4-[2-methyl-2-(3-methylbutoxy)propyl]triazole (CID 137455450) is 1-ethyl-4-[2-methyl-2-(3-methylbutoxy)propyl]triazole.
What is the SMILES notation for 1-ethyl-4-[2-methyl-2-(3-methylbutoxy)propyl]triazole?
The canonical SMILES for 1-ethyl-4-[2-methyl-2-(3-methylbutoxy)propyl]triazole is CCn1cc(CC(C)(C)OCCC(C)C)nn1.
What is the InChIKey of 1-ethyl-4-[2-methyl-2-(3-methylbutoxy)propyl]triazole?
The InChIKey is MRUVEQPEIDIUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-6-16-10-12(14-15-16)9-13(4,5)17-8-7-11(2)3/h10-11H,6-9H2,1-5H3.
What are the key properties of 1-ethyl-4-[2-methyl-2-(3-methylbutoxy)propyl]triazole?
1-ethyl-4-[2-methyl-2-(3-methylbutoxy)propyl]triazole has a molecular weight of 239.36 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[2-methyl-2-(3-methylbutoxy)propyl]triazole is sourced from PubChem (CID 137455450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).