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

C12H21N3O2 — CID 176773804

IUPAC2-(3-hydroxycyclobutyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
SMILESCC(C)c1nn(C2CC(O)C2)c(=O)n1C(C)C
InChIInChI=1S/C12H21N3O2/c1-7(2)11-13-15(9-5-10(16)6-9)12(17)14(11)8(3)4/h7-10,16H,5-6H2,1-4H3
InChIKeyIAWRYCTUYDKGDP-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.44
Rot. Bonds3

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

2-(3-hydroxycyclobutyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one (PubChem CID 176773804) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-(3-hydroxycyclobutyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(3-hydroxycyclobutyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
PubChem CID176773804
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2-(3-hydroxycyclobutyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
SMILESCC(C)c1nn(C2CC(O)C2)c(=O)n1C(C)C
InChIInChI=1S/C12H21N3O2/c1-7(2)11-13-15(9-5-10(16)6-9)12(17)14(11)8(3)4/h7-10,16H,5-6H2,1-4H3
InChIKeyIAWRYCTUYDKGDP-UHFFFAOYSA-N
XLogP1.44
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,2-Difluoro-3-hydroxypropyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 176773921
2-(2-Hydroxyethyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 176773803
2-(1-Hydroxy-2-methylpropan-2-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 176773812
2-(2-Hydroxypropyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 176773834
2-(1,3-Dihydroxypropan-2-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 176773919
2-(3-Hydroxy-3-methylcyclobutyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 176773953
2-(2-Cyclopropyl-2-hydroxyethyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 176773955
2-[(3-Hydroxycyclobutyl)methyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 176773996
5-(2-Hydroxypropyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 178108825
4-Ethyl-5-(2-hydroxypropyl)-2-methyl-1,2,4-triazol-3-one
CID 178164905

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxycyclobutyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
The IUPAC name of 2-(3-hydroxycyclobutyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one (CID 176773804) is 2-(3-hydroxycyclobutyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(3-hydroxycyclobutyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-(3-hydroxycyclobutyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one is CC(C)c1nn(C2CC(O)C2)c(=O)n1C(C)C.
What is the InChIKey of 2-(3-hydroxycyclobutyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
The InChIKey is IAWRYCTUYDKGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-7(2)11-13-15(9-5-10(16)6-9)12(17)14(11)8(3)4/h7-10,16H,5-6H2,1-4H3.
What are the key properties of 2-(3-hydroxycyclobutyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
2-(3-hydroxycyclobutyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one has a molecular weight of 239.32 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxycyclobutyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one is sourced from PubChem (CID 176773804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).