3-(methoxymethyl)-4-octyl-1H-1,2,4-triazol-5-one

C12H23N3O2 — CID 135276911

IUPAC3-(methoxymethyl)-4-octyl-1H-1,2,4-triazol-5-one
SMILESCCCCCCCCn1c(COC)n[nH]c1=O
InChIInChI=1S/C12H23N3O2/c1-3-4-5-6-7-8-9-15-11(10-17-2)13-14-12(15)16/h3-10H2,1-2H3,(H,14,16)
InChIKeyZCGZTMRJBNGIAT-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.08
Rot. Bonds9

About 3-(methoxymethyl)-4-octyl-1H-1,2,4-triazol-5-one

3-(methoxymethyl)-4-octyl-1H-1,2,4-triazol-5-one (PubChem CID 135276911) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-(methoxymethyl)-4-octyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(methoxymethyl)-4-octyl-1H-1,2,4-triazol-5-one
PubChem CID135276911
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name3-(methoxymethyl)-4-octyl-1H-1,2,4-triazol-5-one
SMILESCCCCCCCCn1c(COC)n[nH]c1=O
InChIInChI=1S/C12H23N3O2/c1-3-4-5-6-7-8-9-15-11(10-17-2)13-14-12(15)16/h3-10H2,1-2H3,(H,14,16)
InChIKeyZCGZTMRJBNGIAT-UHFFFAOYSA-N
XLogP2.08
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(butoxymethyl)-4-ethyl-1H-1,2,4-triazol-5-one
CID 155629374
5-(1-isopropoxyethyl)-4-propyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50971675
3-[(1R)-1-propan-2-yloxyethyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 95133018
3-[(1S)-1-propan-2-yloxyethyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 95133019

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-4-octyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(methoxymethyl)-4-octyl-1H-1,2,4-triazol-5-one (CID 135276911) is 3-(methoxymethyl)-4-octyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(methoxymethyl)-4-octyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(methoxymethyl)-4-octyl-1H-1,2,4-triazol-5-one is CCCCCCCCn1c(COC)n[nH]c1=O.
What is the InChIKey of 3-(methoxymethyl)-4-octyl-1H-1,2,4-triazol-5-one?
The InChIKey is ZCGZTMRJBNGIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-3-4-5-6-7-8-9-15-11(10-17-2)13-14-12(15)16/h3-10H2,1-2H3,(H,14,16).
What are the key properties of 3-(methoxymethyl)-4-octyl-1H-1,2,4-triazol-5-one?
3-(methoxymethyl)-4-octyl-1H-1,2,4-triazol-5-one has a molecular weight of 241.33 g/mol, XLogP of 2.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-4-octyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135276911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).