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

C7H11N3O3 — CID 106103078

IUPAC4-[(3-hydroxyoxolan-3-yl)methyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1CC1(O)CCOC1
InChIInChI=1S/C7H11N3O3/c11-6-9-8-5-10(6)3-7(12)1-2-13-4-7/h5,12H,1-4H2,(H,9,11)
InChIKeyRPYXUVKIAAEIRH-UHFFFAOYSA-N
MW185.18 g/mol
LogP-1.28
Rot. Bonds2

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

4-[(3-hydroxyoxolan-3-yl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 106103078) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is 4-[(3-hydroxyoxolan-3-yl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(3-hydroxyoxolan-3-yl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID106103078
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Name4-[(3-hydroxyoxolan-3-yl)methyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1CC1(O)CCOC1
InChIInChI=1S/C7H11N3O3/c11-6-9-8-5-10(6)3-7(12)1-2-13-4-7/h5,12H,1-4H2,(H,9,11)
InChIKeyRPYXUVKIAAEIRH-UHFFFAOYSA-N
XLogP-1.28
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-1.28
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-[(3-hydroxyoxolan-3-yl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(3-hydroxyoxolan-3-yl)methyl]-1H-1,2,4-triazol-5-one (CID 106103078) is 4-[(3-hydroxyoxolan-3-yl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(3-hydroxyoxolan-3-yl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(3-hydroxyoxolan-3-yl)methyl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1CC1(O)CCOC1.
What is the InChIKey of 4-[(3-hydroxyoxolan-3-yl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is RPYXUVKIAAEIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c11-6-9-8-5-10(6)3-7(12)1-2-13-4-7/h5,12H,1-4H2,(H,9,11).
What are the key properties of 4-[(3-hydroxyoxolan-3-yl)methyl]-1H-1,2,4-triazol-5-one?
4-[(3-hydroxyoxolan-3-yl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 185.18 g/mol, XLogP of -1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxyoxolan-3-yl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106103078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).