2-(3-hydroxy-3-methylcyclobutyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one

C13H23N3O2 — CID 176773953

IUPAC2-(3-hydroxy-3-methylcyclobutyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
SMILESCC(C)c1nn(C2CC(C)(O)C2)c(=O)n1C(C)C
InChIInChI=1S/C13H23N3O2/c1-8(2)11-14-16(10-6-13(5,18)7-10)12(17)15(11)9(3)4/h8-10,18H,6-7H2,1-5H3
InChIKeyVXNQZECHTUMOMD-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.84
Rot. Bonds3

About 2-(3-hydroxy-3-methylcyclobutyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one

2-(3-hydroxy-3-methylcyclobutyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one (PubChem CID 176773953) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-(3-hydroxy-3-methylcyclobutyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(3-hydroxy-3-methylcyclobutyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
PubChem CID176773953
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name2-(3-hydroxy-3-methylcyclobutyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
SMILESCC(C)c1nn(C2CC(C)(O)C2)c(=O)n1C(C)C
InChIInChI=1S/C13H23N3O2/c1-8(2)11-14-16(10-6-13(5,18)7-10)12(17)15(11)9(3)4/h8-10,18H,6-7H2,1-5H3
InChIKeyVXNQZECHTUMOMD-UHFFFAOYSA-N
XLogP1.84
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-3-methylcyclobutyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
The IUPAC name of 2-(3-hydroxy-3-methylcyclobutyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one (CID 176773953) is 2-(3-hydroxy-3-methylcyclobutyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(3-hydroxy-3-methylcyclobutyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-(3-hydroxy-3-methylcyclobutyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one is CC(C)c1nn(C2CC(C)(O)C2)c(=O)n1C(C)C.
What is the InChIKey of 2-(3-hydroxy-3-methylcyclobutyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
The InChIKey is VXNQZECHTUMOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-8(2)11-14-16(10-6-13(5,18)7-10)12(17)15(11)9(3)4/h8-10,18H,6-7H2,1-5H3.
What are the key properties of 2-(3-hydroxy-3-methylcyclobutyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
2-(3-hydroxy-3-methylcyclobutyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one has a molecular weight of 253.35 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-3-methylcyclobutyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one is sourced from PubChem (CID 176773953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).