4-[4-(hydroxymethyl)oxan-4-yl]-1H-1,2,4-triazol-5-one

C8H13N3O3 — CID 106299510

IUPAC4-[4-(hydroxymethyl)oxan-4-yl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1C1(CO)CCOCC1
InChIInChI=1S/C8H13N3O3/c12-5-8(1-3-14-4-2-8)11-6-9-10-7(11)13/h6,12H,1-5H2,(H,10,13)
InChIKeyMIEIBPSZQSJZEY-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.93
Rot. Bonds2

About 4-[4-(hydroxymethyl)oxan-4-yl]-1H-1,2,4-triazol-5-one

4-[4-(hydroxymethyl)oxan-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 106299510) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)oxan-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)oxan-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID106299510
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name4-[4-(hydroxymethyl)oxan-4-yl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1C1(CO)CCOCC1
InChIInChI=1S/C8H13N3O3/c12-5-8(1-3-14-4-2-8)11-6-9-10-7(11)13/h6,12H,1-5H2,(H,10,13)
InChIKeyMIEIBPSZQSJZEY-UHFFFAOYSA-N
XLogP-0.93
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 ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-hydroxy-3-methylpentan-3-yl)-1H-1,2,4-triazol-5-one
CID 106172454
4-(5-oxo-1H-1,2,4-triazol-4-yl)oxane-4-carboxylic acid
CID 107410399
4-[3-(hydroxymethyl)pentan-3-yl]-1H-1,2,4-triazol-5-one
CID 107410762

Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)oxan-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[4-(hydroxymethyl)oxan-4-yl]-1H-1,2,4-triazol-5-one (CID 106299510) is 4-[4-(hydroxymethyl)oxan-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[4-(hydroxymethyl)oxan-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[4-(hydroxymethyl)oxan-4-yl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1C1(CO)CCOCC1.
What is the InChIKey of 4-[4-(hydroxymethyl)oxan-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is MIEIBPSZQSJZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c12-5-8(1-3-14-4-2-8)11-6-9-10-7(11)13/h6,12H,1-5H2,(H,10,13).
What are the key properties of 4-[4-(hydroxymethyl)oxan-4-yl]-1H-1,2,4-triazol-5-one?
4-[4-(hydroxymethyl)oxan-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 199.21 g/mol, XLogP of -0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)oxan-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106299510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).