4-[(4-hydroxyoxan-4-yl)methyl]-1H-1,2,4-triazol-5-one

C8H13N3O3 — CID 107410802

IUPAC4-[(4-hydroxyoxan-4-yl)methyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1CC1(O)CCOCC1
InChIInChI=1S/C8H13N3O3/c12-7-10-9-6-11(7)5-8(13)1-3-14-4-2-8/h6,13H,1-5H2,(H,10,12)
InChIKeyDSZONALMSBKPST-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.89
Rot. Bonds2

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

4-[(4-hydroxyoxan-4-yl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 107410802) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 4-[(4-hydroxyoxan-4-yl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(4-hydroxyoxan-4-yl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID107410802
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name4-[(4-hydroxyoxan-4-yl)methyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1CC1(O)CCOCC1
InChIInChI=1S/C8H13N3O3/c12-7-10-9-6-11(7)5-8(13)1-3-14-4-2-8/h6,13H,1-5H2,(H,10,12)
InChIKeyDSZONALMSBKPST-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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Related Compounds

4-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-1H-1,2,4-triazol-5-one
CID 106103161
4-(2-hydroxy-4-methoxy-2-methylbutyl)-1H-1,2,4-triazol-5-one
CID 106253674

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxyoxan-4-yl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(4-hydroxyoxan-4-yl)methyl]-1H-1,2,4-triazol-5-one (CID 107410802) is 4-[(4-hydroxyoxan-4-yl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(4-hydroxyoxan-4-yl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(4-hydroxyoxan-4-yl)methyl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1CC1(O)CCOCC1.
What is the InChIKey of 4-[(4-hydroxyoxan-4-yl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is DSZONALMSBKPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c12-7-10-9-6-11(7)5-8(13)1-3-14-4-2-8/h6,13H,1-5H2,(H,10,12).
What are the key properties of 4-[(4-hydroxyoxan-4-yl)methyl]-1H-1,2,4-triazol-5-one?
4-[(4-hydroxyoxan-4-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-[(4-hydroxyoxan-4-yl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).