4-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-1H-1,2,4-triazol-5-one

C8H13N3O3 — CID 106103161

IUPAC4-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-1H-1,2,4-triazol-5-one
SMILESCC1OCCC1(O)Cn1cn[nH]c1=O
InChIInChI=1S/C8H13N3O3/c1-6-8(13,2-3-14-6)4-11-5-9-10-7(11)12/h5-6,13H,2-4H2,1H3,(H,10,12)
InChIKeyAZEUZJQVLHGSKE-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.89
Rot. Bonds2

About 4-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-1H-1,2,4-triazol-5-one

4-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 106103161) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 4-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID106103161
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name4-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-1H-1,2,4-triazol-5-one
SMILESCC1OCCC1(O)Cn1cn[nH]c1=O
InChIInChI=1S/C8H13N3O3/c1-6-8(13,2-3-14-6)4-11-5-9-10-7(11)12/h5-6,13H,2-4H2,1H3,(H,10,12)
InChIKeyAZEUZJQVLHGSKE-UHFFFAOYSA-N
XLogP-0.89
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-1H-1,2,4-triazol-5-one (CID 106103161) is 4-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-1H-1,2,4-triazol-5-one is CC1OCCC1(O)Cn1cn[nH]c1=O.
What is the InChIKey of 4-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is AZEUZJQVLHGSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-6-8(13,2-3-14-6)4-11-5-9-10-7(11)12/h5-6,13H,2-4H2,1H3,(H,10,12).
What are the key properties of 4-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-1H-1,2,4-triazol-5-one?
4-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 199.21 g/mol, XLogP of -0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106103161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).