4-tert-butyl-3-(methoxymethyl)-1H-1,2,4-triazol-5-one

C8H15N3O2 — CID 134572243

IUPAC4-tert-butyl-3-(methoxymethyl)-1H-1,2,4-triazol-5-one
SMILESCOCc1n[nH]c(=O)n1C(C)(C)C
InChIInChI=1S/C8H15N3O2/c1-8(2,3)11-6(5-13-4)9-10-7(11)12/h5H2,1-4H3,(H,10,12)
InChIKeyBEFIRHYQSGTZAQ-UHFFFAOYSA-N
MW185.23 g/mol
LogP0.47
Rot. Bonds2

About 4-tert-butyl-3-(methoxymethyl)-1H-1,2,4-triazol-5-one

4-tert-butyl-3-(methoxymethyl)-1H-1,2,4-triazol-5-one (PubChem CID 134572243) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is 4-tert-butyl-3-(methoxymethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-tert-butyl-3-(methoxymethyl)-1H-1,2,4-triazol-5-one
PubChem CID134572243
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Name4-tert-butyl-3-(methoxymethyl)-1H-1,2,4-triazol-5-one
SMILESCOCc1n[nH]c(=O)n1C(C)(C)C
InChIInChI=1S/C8H15N3O2/c1-8(2,3)11-6(5-13-4)9-10-7(11)12/h5H2,1-4H3,(H,10,12)
InChIKeyBEFIRHYQSGTZAQ-UHFFFAOYSA-N
XLogP0.47
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 59296989
4-tert-butyl-3-(hydroxymethyl)-1H-1,2,4-triazol-5-one
CID 134572249
4-(2-iodopropan-2-yl)-3-(methoxymethyl)-1H-1,2,4-triazol-5-one
CID 134572433

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(methoxymethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-tert-butyl-3-(methoxymethyl)-1H-1,2,4-triazol-5-one (CID 134572243) is 4-tert-butyl-3-(methoxymethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-tert-butyl-3-(methoxymethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-tert-butyl-3-(methoxymethyl)-1H-1,2,4-triazol-5-one is COCc1n[nH]c(=O)n1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-3-(methoxymethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is BEFIRHYQSGTZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2/c1-8(2,3)11-6(5-13-4)9-10-7(11)12/h5H2,1-4H3,(H,10,12).
What are the key properties of 4-tert-butyl-3-(methoxymethyl)-1H-1,2,4-triazol-5-one?
4-tert-butyl-3-(methoxymethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 185.23 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(methoxymethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 134572243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).