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

C9H17N3O2 — CID 155223163

IUPAC2-tert-butyl-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(C(C)(C)C)c1=O
InChIInChI=1S/C9H17N3O2/c1-5-11-7(6-13)10-12(8(11)14)9(2,3)4/h13H,5-6H2,1-4H3
InChIKeyWTSSTEPIOAFJLJ-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.31
Rot. Bonds2

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

2-tert-butyl-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 155223163) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-tert-butyl-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
PubChem CID155223163
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name2-tert-butyl-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(C(C)(C)C)c1=O
InChIInChI=1S/C9H17N3O2/c1-5-11-7(6-13)10-12(8(11)14)9(2,3)4/h13H,5-6H2,1-4H3
InChIKeyWTSSTEPIOAFJLJ-UHFFFAOYSA-N
XLogP0.31
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Tert-butyl-4-(2-ethoxyethyl)-5-methyl-1,2,4-triazol-3-one
CID 75522136
2-[3-[Ethyl(propyl)amino]-2-fluoropropyl]-4-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-one
CID 70989622
5-(Fluoromethyl)-4-(2-hydroxyethyl)-2-propan-2-yl-1,2,4-triazol-3-one
CID 154642296
4-(2,2-Difluoroethyl)-5-(hydroxymethyl)-2-propan-2-yl-1,2,4-triazol-3-one
CID 154993471
2-Butan-2-yl-5-(fluoromethyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-one
CID 160898501
2-Tert-butyl-4-(2,2-difluoroethyl)-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 164708136
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
2,4-Diethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 154642321
4-Ethyl-5-(hydroxymethyl)-2-methyl-1,2,4-triazol-3-one
CID 154674818
4-Ethyl-2-hexyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 155223187
2-Tert-butyl-5-(hydroxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-one
CID 164708133

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-tert-butyl-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 155223163) is 2-tert-butyl-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-tert-butyl-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-tert-butyl-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCn1c(CO)nn(C(C)(C)C)c1=O.
What is the InChIKey of 2-tert-butyl-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The InChIKey is WTSSTEPIOAFJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-5-11-7(6-13)10-12(8(11)14)9(2,3)4/h13H,5-6H2,1-4H3.
What are the key properties of 2-tert-butyl-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
2-tert-butyl-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 199.25 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 155223163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).