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

C10H17N3O2 — CID 164708133

IUPAC2-tert-butyl-5-(hydroxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-one
SMILESC=CCn1c(CO)nn(C(C)(C)C)c1=O
InChIInChI=1S/C10H17N3O2/c1-5-6-12-8(7-14)11-13(9(12)15)10(2,3)4/h5,14H,1,6-7H2,2-4H3
InChIKeyOYNKUDONCFNALI-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.48
Rot. Bonds3

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

2-tert-butyl-5-(hydroxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-one (PubChem CID 164708133) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-tert-butyl-5-(hydroxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-(hydroxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-one
PubChem CID164708133
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name2-tert-butyl-5-(hydroxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-one
SMILESC=CCn1c(CO)nn(C(C)(C)C)c1=O
InChIInChI=1S/C10H17N3O2/c1-5-6-12-8(7-14)11-13(9(12)15)10(2,3)4/h5,14H,1,6-7H2,2-4H3
InChIKeyOYNKUDONCFNALI-UHFFFAOYSA-N
XLogP0.48
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
4-tert-butyl-1-(2-hydroxyethyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953651

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(hydroxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-one?
The IUPAC name of 2-tert-butyl-5-(hydroxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-one (CID 164708133) is 2-tert-butyl-5-(hydroxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-tert-butyl-5-(hydroxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-tert-butyl-5-(hydroxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-one is C=CCn1c(CO)nn(C(C)(C)C)c1=O.
What is the InChIKey of 2-tert-butyl-5-(hydroxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-one?
The InChIKey is OYNKUDONCFNALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-5-6-12-8(7-14)11-13(9(12)15)10(2,3)4/h5,14H,1,6-7H2,2-4H3.
What are the key properties of 2-tert-butyl-5-(hydroxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-one?
2-tert-butyl-5-(hydroxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-one has a molecular weight of 211.26 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(hydroxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-one is sourced from PubChem (CID 164708133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).