2-tert-butyl-5-(hydroxymethyl)-4-propan-2-yl-1,2,4-triazol-3-one

C10H19N3O2 — CID 164708139

IUPAC2-tert-butyl-5-(hydroxymethyl)-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(CO)nn(C(C)(C)C)c1=O
InChIInChI=1S/C10H19N3O2/c1-7(2)12-8(6-14)11-13(9(12)15)10(3,4)5/h7,14H,6H2,1-5H3
InChIKeyVRLZJRYQTBSOIJ-UHFFFAOYSA-N
MW213.28 g/mol
LogP0.87
Rot. Bonds2

About 2-tert-butyl-5-(hydroxymethyl)-4-propan-2-yl-1,2,4-triazol-3-one

2-tert-butyl-5-(hydroxymethyl)-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 164708139) has the molecular formula C10H19N3O2 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-tert-butyl-5-(hydroxymethyl)-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-(hydroxymethyl)-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID164708139
Molecular FormulaC10H19N3O2
Molecular Weight213.28 g/mol
Exact Mass213.15
IUPAC Name2-tert-butyl-5-(hydroxymethyl)-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(CO)nn(C(C)(C)C)c1=O
InChIInChI=1S/C10H19N3O2/c1-7(2)12-8(6-14)11-13(9(12)15)10(3,4)5/h7,14H,6H2,1-5H3
InChIKeyVRLZJRYQTBSOIJ-UHFFFAOYSA-N
XLogP0.87
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(hydroxymethyl)-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 2-tert-butyl-5-(hydroxymethyl)-4-propan-2-yl-1,2,4-triazol-3-one (CID 164708139) is 2-tert-butyl-5-(hydroxymethyl)-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-tert-butyl-5-(hydroxymethyl)-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 2-tert-butyl-5-(hydroxymethyl)-4-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1c(CO)nn(C(C)(C)C)c1=O.
What is the InChIKey of 2-tert-butyl-5-(hydroxymethyl)-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is VRLZJRYQTBSOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2/c1-7(2)12-8(6-14)11-13(9(12)15)10(3,4)5/h7,14H,6H2,1-5H3.
What are the key properties of 2-tert-butyl-5-(hydroxymethyl)-4-propan-2-yl-1,2,4-triazol-3-one?
2-tert-butyl-5-(hydroxymethyl)-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 213.28 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(hydroxymethyl)-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 164708139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).