4-tert-butyl-3-(3-methoxy-2-methylpropyl)-1,2,4-triazole

C11H21N3O — CID 115394599

IUPAC4-tert-butyl-3-(3-methoxy-2-methylpropyl)-1,2,4-triazole
SMILESCOCC(C)Cc1nncn1C(C)(C)C
InChIInChI=1S/C11H21N3O/c1-9(7-15-5)6-10-13-12-8-14(10)11(2,3)4/h8-9H,6-7H2,1-5H3
InChIKeyAGTQBZGTBLBEAC-UHFFFAOYSA-N
MW211.31 g/mol
LogP1.86
Rot. Bonds4

About 4-tert-butyl-3-(3-methoxy-2-methylpropyl)-1,2,4-triazole

4-tert-butyl-3-(3-methoxy-2-methylpropyl)-1,2,4-triazole (PubChem CID 115394599) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is 4-tert-butyl-3-(3-methoxy-2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-(3-methoxy-2-methylpropyl)-1,2,4-triazole
PubChem CID115394599
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC Name4-tert-butyl-3-(3-methoxy-2-methylpropyl)-1,2,4-triazole
SMILESCOCC(C)Cc1nncn1C(C)(C)C
InChIInChI=1S/C11H21N3O/c1-9(7-15-5)6-10-13-12-8-14(10)11(2,3)4/h8-9H,6-7H2,1-5H3
InChIKeyAGTQBZGTBLBEAC-UHFFFAOYSA-N
XLogP1.86
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(3-methoxy-2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-(3-methoxy-2-methylpropyl)-1,2,4-triazole (CID 115394599) is 4-tert-butyl-3-(3-methoxy-2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-(3-methoxy-2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-(3-methoxy-2-methylpropyl)-1,2,4-triazole is COCC(C)Cc1nncn1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-3-(3-methoxy-2-methylpropyl)-1,2,4-triazole?
The InChIKey is AGTQBZGTBLBEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O/c1-9(7-15-5)6-10-13-12-8-14(10)11(2,3)4/h8-9H,6-7H2,1-5H3.
What are the key properties of 4-tert-butyl-3-(3-methoxy-2-methylpropyl)-1,2,4-triazole?
4-tert-butyl-3-(3-methoxy-2-methylpropyl)-1,2,4-triazole has a molecular weight of 211.31 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(3-methoxy-2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 115394599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).