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

C9H17N3O2 — CID 136982064

IUPAC2-tert-butyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one
SMILESCC(C)(C)n1nc(CCCO)[nH]c1=O
InChIInChI=1S/C9H17N3O2/c1-9(2,3)12-8(14)10-7(11-12)5-4-6-13/h13H,4-6H2,1-3H3,(H,10,11,14)
InChIKeyWZTXHGVDQGXYRO-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.25
Rot. Bonds3

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

2-tert-butyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one (PubChem CID 136982064) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-tert-butyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one
PubChem CID136982064
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name2-tert-butyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one
SMILESCC(C)(C)n1nc(CCCO)[nH]c1=O
InChIInChI=1S/C9H17N3O2/c1-9(2,3)12-8(14)10-7(11-12)5-4-6-13/h13H,4-6H2,1-3H3,(H,10,11,14)
InChIKeyWZTXHGVDQGXYRO-UHFFFAOYSA-N
XLogP0.25
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-hydroxypropyl)-2-methyl-4H-1,2,4-triazol-3-one
CID 136965959
2-ethyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one
CID 136965981
5-(3-hydroxypropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one
CID 136966033
2-tert-butyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one
CID 136966034

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-tert-butyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one (CID 136982064) is 2-tert-butyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-tert-butyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-tert-butyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one is CC(C)(C)n1nc(CCCO)[nH]c1=O.
What is the InChIKey of 2-tert-butyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one?
The InChIKey is WZTXHGVDQGXYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-9(2,3)12-8(14)10-7(11-12)5-4-6-13/h13H,4-6H2,1-3H3,(H,10,11,14).
What are the key properties of 2-tert-butyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one?
2-tert-butyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one has a molecular weight of 199.25 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136982064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).