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

C8H15N3O2 — CID 137017880

IUPAC3-(3-methoxypentan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCC(CC)(OC)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C8H15N3O2/c1-4-8(5-2,13-3)6-9-7(12)11-10-6/h4-5H2,1-3H3,(H2,9,10,11,12)
InChIKeyMIXOSVRJLNHZQZ-UHFFFAOYSA-N
MW185.23 g/mol
LogP0.76
Rot. Bonds4

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

3-(3-methoxypentan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137017880) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is 3-(3-methoxypentan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3-methoxypentan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137017880
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Name3-(3-methoxypentan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCC(CC)(OC)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C8H15N3O2/c1-4-8(5-2,13-3)6-9-7(12)11-10-6/h4-5H2,1-3H3,(H2,9,10,11,12)
InChIKeyMIXOSVRJLNHZQZ-UHFFFAOYSA-N
XLogP0.76
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(3-methoxypentan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-Methoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136965364
3-(1-Methoxycyclobutyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136965366
3-(1-Methoxy-2-methylpropyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136965369
3-(1-Ethoxy-2-methylpropyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136965372
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-(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-(3-Ethoxypentan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137017890
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-methoxypentan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(3-methoxypentan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one (CID 137017880) is 3-(3-methoxypentan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3-methoxypentan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3-methoxypentan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one is CCC(CC)(OC)c1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-(3-methoxypentan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is MIXOSVRJLNHZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2/c1-4-8(5-2,13-3)6-9-7(12)11-10-6/h4-5H2,1-3H3,(H2,9,10,11,12).
What are the key properties of 3-(3-methoxypentan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(3-methoxypentan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 185.23 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypentan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137017880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).