3-(1-ethoxybutyl)-1,4-dihydro-1,2,4-triazol-5-one

C8H15N3O2 — CID 136965370

IUPAC3-(1-ethoxybutyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCCC(OCC)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C8H15N3O2/c1-3-5-6(13-4-2)7-9-8(12)11-10-7/h6H,3-5H2,1-2H3,(H2,9,10,11,12)
InChIKeyQZXBZQAKZLQRIC-UHFFFAOYSA-N
MW185.23 g/mol
LogP0.98
Rot. Bonds5

About 3-(1-ethoxybutyl)-1,4-dihydro-1,2,4-triazol-5-one

3-(1-ethoxybutyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136965370) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is 3-(1-ethoxybutyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-ethoxybutyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136965370
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Name3-(1-ethoxybutyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCCC(OCC)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C8H15N3O2/c1-3-5-6(13-4-2)7-9-8(12)11-10-7/h6H,3-5H2,1-2H3,(H2,9,10,11,12)
InChIKeyQZXBZQAKZLQRIC-UHFFFAOYSA-N
XLogP0.98
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-methoxypropyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136965373
3-(1-ethoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136965374
2-(1-ethoxybutyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 116705682
5-bromo-2-(1-ethoxybutyl)-4-propyl-1H-pyrimidin-6-one
CID 136997757
2-(1-ethoxybutyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 136997664
5-bromo-4-cyclopentyl-2-(1-ethoxybutyl)-1H-pyrimidin-6-one
CID 136997911
[3-(1-ethoxybutyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 116732039
3-[(1S)-1-(methylamino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137266426
3-[(1R)-1-amino-2,2-dimethylpropyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136746239
3-[(1R)-1-amino-2-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136854708
4,6-dibromo-2-(1-ethoxybutyl)pyrimidine
CID 116706762
3-[(1S)-1-ethoxypropyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 95147546

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxybutyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-ethoxybutyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 136965370) is 3-(1-ethoxybutyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-ethoxybutyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-ethoxybutyl)-1,4-dihydro-1,2,4-triazol-5-one is CCCC(OCC)c1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-(1-ethoxybutyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is QZXBZQAKZLQRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2/c1-3-5-6(13-4-2)7-9-8(12)11-10-7/h6H,3-5H2,1-2H3,(H2,9,10,11,12).
What are the key properties of 3-(1-ethoxybutyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(1-ethoxybutyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 185.23 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxybutyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136965370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).