5-tert-butyl-2-propan-2-yl-4H-1,2,4-triazol-3-one

C9H17N3O — CID 176760582

IUPAC5-tert-butyl-2-propan-2-yl-4H-1,2,4-triazol-3-one
SMILESCC(C)n1nc(C(C)(C)C)[nH]c1=O
InChIInChI=1S/C9H17N3O/c1-6(2)12-8(13)10-7(11-12)9(3,4)5/h6H,1-5H3,(H,10,11,13)
InChIKeyWXLZKKMIOAALEI-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.45
Rot. Bonds1

About 5-tert-butyl-2-propan-2-yl-4H-1,2,4-triazol-3-one

5-tert-butyl-2-propan-2-yl-4H-1,2,4-triazol-3-one (PubChem CID 176760582) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 5-tert-butyl-2-propan-2-yl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-2-propan-2-yl-4H-1,2,4-triazol-3-one
PubChem CID176760582
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name5-tert-butyl-2-propan-2-yl-4H-1,2,4-triazol-3-one
SMILESCC(C)n1nc(C(C)(C)C)[nH]c1=O
InChIInChI=1S/C9H17N3O/c1-6(2)12-8(13)10-7(11-12)9(3,4)5/h6H,1-5H3,(H,10,11,13)
InChIKeyWXLZKKMIOAALEI-UHFFFAOYSA-N
XLogP1.45
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

2-Butyl-5-isopropyl-2,4-dihydro-3h-1,2,4-triazol-3-one
CID 169502324
5-Tert-butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 59305270
5-butyl-2-(2,2-dimethylpropyl)-4H-1,2,4-triazol-3-one
CID 135453824
5-tert-butyl-2-methyl-4H-1,2,4-triazol-3-one
CID 135733695
2,5-di(propan-2-yl)-4H-1,2,4-triazol-3-one
CID 135973345
2,5-ditert-butyl-4H-1,2,4-triazol-3-one
CID 136994976
5-(1-methylcyclopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one
CID 153120403
2-ethyl-5-propan-2-yl-4H-1,2,4-triazol-3-one
CID 166948730
4-Methyl-2,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 174254869
2-(2-aminoethyl)-5-tert-butyl-4H-1,2,4-triazol-3-one
CID 136313213
2-(2-aminopropyl)-5-propan-2-yl-4H-1,2,4-triazol-3-one
CID 136313214
2-(2-aminopropyl)-5-tert-butyl-4H-1,2,4-triazol-3-one
CID 136313247

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-propan-2-yl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-tert-butyl-2-propan-2-yl-4H-1,2,4-triazol-3-one (CID 176760582) is 5-tert-butyl-2-propan-2-yl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-tert-butyl-2-propan-2-yl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-tert-butyl-2-propan-2-yl-4H-1,2,4-triazol-3-one is CC(C)n1nc(C(C)(C)C)[nH]c1=O.
What is the InChIKey of 5-tert-butyl-2-propan-2-yl-4H-1,2,4-triazol-3-one?
The InChIKey is WXLZKKMIOAALEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-6(2)12-8(13)10-7(11-12)9(3,4)5/h6H,1-5H3,(H,10,11,13).
What are the key properties of 5-tert-butyl-2-propan-2-yl-4H-1,2,4-triazol-3-one?
5-tert-butyl-2-propan-2-yl-4H-1,2,4-triazol-3-one has a molecular weight of 183.25 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-propan-2-yl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 176760582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).