2-tert-butyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one

C8H15N3O2 — CID 136966034

IUPAC2-tert-butyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one
SMILESCC(C)(C)n1nc(CCO)[nH]c1=O
InChIInChI=1S/C8H15N3O2/c1-8(2,3)11-7(13)9-6(10-11)4-5-12/h12H,4-5H2,1-3H3,(H,9,10,13)
InChIKeyZSFNHEVEMZSECS-UHFFFAOYSA-N
MW185.23 g/mol
LogP-0.14
Rot. Bonds2

About 2-tert-butyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one

2-tert-butyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one (PubChem CID 136966034) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is 2-tert-butyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one
PubChem CID136966034
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Name2-tert-butyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one
SMILESCC(C)(C)n1nc(CCO)[nH]c1=O
InChIInChI=1S/C8H15N3O2/c1-8(2,3)11-7(13)9-6(10-11)4-5-12/h12H,4-5H2,1-3H3,(H,9,10,13)
InChIKeyZSFNHEVEMZSECS-UHFFFAOYSA-N
XLogP-0.14
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-Hydroxypropan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137052853
5-(2-hydroxyethyl)-2-methyl-4H-1,2,4-triazol-3-one
CID 136965944
2-ethyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one
CID 136965958
2-tert-butyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-one
CID 136965980
5-(2-hydroxyethyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one
CID 136965982
2-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
CID 136982063
2-tert-butyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one
CID 136982064

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-tert-butyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one (CID 136966034) is 2-tert-butyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-tert-butyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-tert-butyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one is CC(C)(C)n1nc(CCO)[nH]c1=O.
What is the InChIKey of 2-tert-butyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one?
The InChIKey is ZSFNHEVEMZSECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2/c1-8(2,3)11-7(13)9-6(10-11)4-5-12/h12H,4-5H2,1-3H3,(H,9,10,13).
What are the key properties of 2-tert-butyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one?
2-tert-butyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one has a molecular weight of 185.23 g/mol, XLogP of -0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136966034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).