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

C9H17N3O2 — CID 137017890

IUPAC3-(3-ethoxypentan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCOC(CC)(CC)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C9H17N3O2/c1-4-9(5-2,14-6-3)7-10-8(13)12-11-7/h4-6H2,1-3H3,(H2,10,11,12,13)
InChIKeyHPBKAHQLJHYKPW-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.15
Rot. Bonds5

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

3-(3-ethoxypentan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137017890) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-(3-ethoxypentan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3-ethoxypentan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137017890
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name3-(3-ethoxypentan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCOC(CC)(CC)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C9H17N3O2/c1-4-9(5-2,14-6-3)7-10-8(13)12-11-7/h4-6H2,1-3H3,(H2,10,11,12,13)
InChIKeyHPBKAHQLJHYKPW-UHFFFAOYSA-N
XLogP1.15
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methoxypropan-2-yl)-1H-1,2,4-triazol-5(4H)-one
CID 136279381
3-(1-Methoxycyclopentyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136773867
3-(1-Methoxycyclobutyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136965366
3-(1-Ethoxy-2-methylpropyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136965372
3-(1-Ethoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136965374
3-(2-Ethoxypropan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136965375
3-(2-Methoxybutan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137017879
3-(3-Methoxypentan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137017880
3-(1-Ethoxycyclopentyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137017881
3-(2-Ethoxybutan-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137017887
3-(1-Ethoxycyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137017888
3-(4-Ethoxyoxan-4-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137017891

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxypentan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(3-ethoxypentan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one (CID 137017890) is 3-(3-ethoxypentan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3-ethoxypentan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3-ethoxypentan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one is CCOC(CC)(CC)c1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-(3-ethoxypentan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is HPBKAHQLJHYKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-4-9(5-2,14-6-3)7-10-8(13)12-11-7/h4-6H2,1-3H3,(H2,10,11,12,13).
What are the key properties of 3-(3-ethoxypentan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(3-ethoxypentan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 199.25 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxypentan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137017890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).