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

C12H23N3O2 — CID 176773812

IUPAC2-(1-hydroxy-2-methylpropan-2-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
SMILESCC(C)c1nn(C(C)(C)CO)c(=O)n1C(C)C
InChIInChI=1S/C12H23N3O2/c1-8(2)10-13-15(12(5,6)7-16)11(17)14(10)9(3)4/h8-9,16H,7H2,1-6H3
InChIKeyNYPHDQOZPHIAHX-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.48
Rot. Bonds4

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

2-(1-hydroxy-2-methylpropan-2-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one (PubChem CID 176773812) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-(1-hydroxy-2-methylpropan-2-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(1-hydroxy-2-methylpropan-2-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
PubChem CID176773812
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name2-(1-hydroxy-2-methylpropan-2-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
SMILESCC(C)c1nn(C(C)(C)CO)c(=O)n1C(C)C
InChIInChI=1S/C12H23N3O2/c1-8(2)10-13-15(12(5,6)7-16)11(17)14(10)9(3)4/h8-9,16H,7H2,1-6H3
InChIKeyNYPHDQOZPHIAHX-UHFFFAOYSA-N
XLogP1.48
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(Fluoromethyl)-4-(2-hydroxyethyl)-2-propan-2-yl-1,2,4-triazol-3-one
CID 154642296
2-Butan-2-yl-5-(fluoromethyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-one
CID 160898501
2-(2,2-Difluoro-3-hydroxypropyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 176773921
4,5-Di(propan-2-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
CID 176774013
Ethane;5-ethyl-4-(1-hydroxypropyl)-2-methyl-1,2,4-triazol-3-one
CID 141816860
4-Ethyl-5-(hydroxymethyl)-2-propan-2-yl-1,2,4-triazol-3-one
CID 154642132
5-(Hydroxymethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one
CID 154642315
2-Tert-butyl-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 155223163
2-Tert-butyl-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one
CID 164708137
2-Tert-butyl-5-(hydroxymethyl)-4-propan-2-yl-1,2,4-triazol-3-one
CID 164708139
2-Tert-butyl-4-ethyl-5-(1-hydroxyethyl)-1,2,4-triazol-3-one
CID 164708140
2-[(1-Hydroxycyclopropyl)methyl]-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 176773612

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2-methylpropan-2-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
The IUPAC name of 2-(1-hydroxy-2-methylpropan-2-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one (CID 176773812) is 2-(1-hydroxy-2-methylpropan-2-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(1-hydroxy-2-methylpropan-2-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-(1-hydroxy-2-methylpropan-2-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one is CC(C)c1nn(C(C)(C)CO)c(=O)n1C(C)C.
What is the InChIKey of 2-(1-hydroxy-2-methylpropan-2-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
The InChIKey is NYPHDQOZPHIAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-8(2)10-13-15(12(5,6)7-16)11(17)14(10)9(3)4/h8-9,16H,7H2,1-6H3.
What are the key properties of 2-(1-hydroxy-2-methylpropan-2-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
2-(1-hydroxy-2-methylpropan-2-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one has a molecular weight of 241.33 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2-methylpropan-2-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one is sourced from PubChem (CID 176773812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).