4-[3-(2-hydroxyethoxy)propyl]-1H-1,2,4-triazol-5-one

C7H13N3O3 — CID 106304982

IUPAC4-[3-(2-hydroxyethoxy)propyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1CCCOCCO
InChIInChI=1S/C7H13N3O3/c11-3-5-13-4-1-2-10-6-8-9-7(10)12/h6,11H,1-5H2,(H,9,12)
InChIKeyHMGRCGXTWIYZRP-UHFFFAOYSA-N
MW187.20 g/mol
LogP-1.03
Rot. Bonds6

About 4-[3-(2-hydroxyethoxy)propyl]-1H-1,2,4-triazol-5-one

4-[3-(2-hydroxyethoxy)propyl]-1H-1,2,4-triazol-5-one (PubChem CID 106304982) has the molecular formula C7H13N3O3 and a molecular weight of 187.20 g/mol. Its IUPAC name is 4-[3-(2-hydroxyethoxy)propyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[3-(2-hydroxyethoxy)propyl]-1H-1,2,4-triazol-5-one
PubChem CID106304982
Molecular FormulaC7H13N3O3
Molecular Weight187.20 g/mol
Exact Mass187.10
IUPAC Name4-[3-(2-hydroxyethoxy)propyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1CCCOCCO
InChIInChI=1S/C7H13N3O3/c11-3-5-13-4-1-2-10-6-8-9-7(10)12/h6,11H,1-5H2,(H,9,12)
InChIKeyHMGRCGXTWIYZRP-UHFFFAOYSA-N
XLogP-1.03
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-hydroxy-4-methoxybutyl)-1H-1,2,4-triazol-5-one
CID 106246268
4-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one
CID 107410746
4-[2-(2-hydroxyethoxy)ethyl]-1H-1,2,4-triazol-5-one
CID 107410760
4-(2-hydroxy-3-methoxypropyl)-1H-1,2,4-triazol-5-one
CID 107410770
4-(2,3-dihydroxypropyl)-1H-1,2,4-triazol-5-one
CID 107410795

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-hydroxyethoxy)propyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[3-(2-hydroxyethoxy)propyl]-1H-1,2,4-triazol-5-one (CID 106304982) is 4-[3-(2-hydroxyethoxy)propyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[3-(2-hydroxyethoxy)propyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[3-(2-hydroxyethoxy)propyl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1CCCOCCO.
What is the InChIKey of 4-[3-(2-hydroxyethoxy)propyl]-1H-1,2,4-triazol-5-one?
The InChIKey is HMGRCGXTWIYZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O3/c11-3-5-13-4-1-2-10-6-8-9-7(10)12/h6,11H,1-5H2,(H,9,12).
What are the key properties of 4-[3-(2-hydroxyethoxy)propyl]-1H-1,2,4-triazol-5-one?
4-[3-(2-hydroxyethoxy)propyl]-1H-1,2,4-triazol-5-one has a molecular weight of 187.20 g/mol, XLogP of -1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-hydroxyethoxy)propyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106304982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).