3-tert-butyl-5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazole

C11H21N3O — CID 59485444

IUPAC3-tert-butyl-5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazole
SMILESCOCc1nnc(C(C)(C)C)n1C(C)C
InChIInChI=1S/C11H21N3O/c1-8(2)14-9(7-15-6)12-13-10(14)11(3,4)5/h8H,7H2,1-6H3
InChIKeyMMYOMECQYOJTNQ-UHFFFAOYSA-N
MW211.31 g/mol
LogP2.30
Rot. Bonds3

About 3-tert-butyl-5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazole

3-tert-butyl-5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 59485444) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is 3-tert-butyl-5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazole
PubChem CID59485444
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC Name3-tert-butyl-5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazole
SMILESCOCc1nnc(C(C)(C)C)n1C(C)C
InChIInChI=1S/C11H21N3O/c1-8(2)14-9(7-15-6)12-13-10(14)11(3,4)5/h8H,7H2,1-6H3
InChIKeyMMYOMECQYOJTNQ-UHFFFAOYSA-N
XLogP2.30
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazole (CID 59485444) is 3-tert-butyl-5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazole is COCc1nnc(C(C)(C)C)n1C(C)C.
What is the InChIKey of 3-tert-butyl-5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is MMYOMECQYOJTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O/c1-8(2)14-9(7-15-6)12-13-10(14)11(3,4)5/h8H,7H2,1-6H3.
What are the key properties of 3-tert-butyl-5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazole?
3-tert-butyl-5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 211.31 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 59485444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).