4-(3-hydroxy-4-methoxybutyl)-1H-1,2,4-triazol-5-one

C7H13N3O3 — CID 106246268

IUPAC4-(3-hydroxy-4-methoxybutyl)-1H-1,2,4-triazol-5-one
SMILESCOCC(O)CCn1cn[nH]c1=O
InChIInChI=1S/C7H13N3O3/c1-13-4-6(11)2-3-10-5-8-9-7(10)12/h5-6,11H,2-4H2,1H3,(H,9,12)
InChIKeyQPODJCYJOWRUAK-UHFFFAOYSA-N
MW187.20 g/mol
LogP-1.03
Rot. Bonds5

About 4-(3-hydroxy-4-methoxybutyl)-1H-1,2,4-triazol-5-one

4-(3-hydroxy-4-methoxybutyl)-1H-1,2,4-triazol-5-one (PubChem CID 106246268) has the molecular formula C7H13N3O3 and a molecular weight of 187.20 g/mol. Its IUPAC name is 4-(3-hydroxy-4-methoxybutyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(3-hydroxy-4-methoxybutyl)-1H-1,2,4-triazol-5-one
PubChem CID106246268
Molecular FormulaC7H13N3O3
Molecular Weight187.20 g/mol
Exact Mass187.10
IUPAC Name4-(3-hydroxy-4-methoxybutyl)-1H-1,2,4-triazol-5-one
SMILESCOCC(O)CCn1cn[nH]c1=O
InChIInChI=1S/C7H13N3O3/c1-13-4-6(11)2-3-10-5-8-9-7(10)12/h5-6,11H,2-4H2,1H3,(H,9,12)
InChIKeyQPODJCYJOWRUAK-UHFFFAOYSA-N
XLogP-1.03
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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

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Related Compounds

4-(4-hydroxypentyl)-1H-1,2,4-triazol-5-one
CID 106131468
4-[3-(2-hydroxyethoxy)propyl]-1H-1,2,4-triazol-5-one
CID 106304982
4-(2-hydroxy-3-methoxypropyl)-1H-1,2,4-triazol-5-one
CID 107410770
4-(3-hydroxybutyl)-1H-1,2,4-triazol-5-one
CID 107410774
4-(2,3-dihydroxypropyl)-1H-1,2,4-triazol-5-one
CID 107410795
4-(4-hydroxypentan-2-yl)-1H-1,2,4-triazol-5-one
CID 107410809
4-(2-hydroxybutyl)-1H-1,2,4-triazol-5-one
CID 107410813
4-(3-hydroxypentyl)-1H-1,2,4-triazol-5-one
CID 107410817
4-(4-hydroxybutyl)-1H-1,2,4-triazol-5-one
CID 107410827
4-(3,4-Dihydroxybutan-2-yl)-4,5-dihydro-1h-1,2,4-triazol-5-one
CID 164654311

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-4-methoxybutyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(3-hydroxy-4-methoxybutyl)-1H-1,2,4-triazol-5-one (CID 106246268) is 4-(3-hydroxy-4-methoxybutyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(3-hydroxy-4-methoxybutyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(3-hydroxy-4-methoxybutyl)-1H-1,2,4-triazol-5-one is COCC(O)CCn1cn[nH]c1=O.
What is the InChIKey of 4-(3-hydroxy-4-methoxybutyl)-1H-1,2,4-triazol-5-one?
The InChIKey is QPODJCYJOWRUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O3/c1-13-4-6(11)2-3-10-5-8-9-7(10)12/h5-6,11H,2-4H2,1H3,(H,9,12).
What are the key properties of 4-(3-hydroxy-4-methoxybutyl)-1H-1,2,4-triazol-5-one?
4-(3-hydroxy-4-methoxybutyl)-1H-1,2,4-triazol-5-one has a molecular weight of 187.20 g/mol, XLogP of -1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-4-methoxybutyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106246268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).