3-(butoxymethyl)-4-ethyl-1H-1,2,4-triazol-5-one

C9H17N3O2 — CID 155629374

IUPAC3-(butoxymethyl)-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCCCOCc1n[nH]c(=O)n1CC
InChIInChI=1S/C9H17N3O2/c1-3-5-6-14-7-8-10-11-9(13)12(8)4-2/h3-7H2,1-2H3,(H,11,13)
InChIKeyCREOUUNKANQFKU-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.91
Rot. Bonds6

About 3-(butoxymethyl)-4-ethyl-1H-1,2,4-triazol-5-one

3-(butoxymethyl)-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 155629374) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-(butoxymethyl)-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(butoxymethyl)-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID155629374
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name3-(butoxymethyl)-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCCCOCc1n[nH]c(=O)n1CC
InChIInChI=1S/C9H17N3O2/c1-3-5-6-14-7-8-10-11-9(13)12(8)4-2/h3-7H2,1-2H3,(H,11,13)
InChIKeyCREOUUNKANQFKU-UHFFFAOYSA-N
XLogP0.91
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.91
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-(methoxymethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 68235624
5-(1-ethoxypropyl)-4-isopropyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50983509
3-(ethoxymethyl)-4-methyl-1H-1,2,4-triazol-5-one
CID 14349660
4-(1-methoxypropan-2-yl)-3-propan-2-yl-1H-1,2,4-triazol-5-one
CID 57900380
4-Ethyl-5-methoxymethyl-2,4-dihydro[1,2,4]triazol-3-one
CID 57927262
3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 59296989
4-(1-methoxypropan-2-yl)-3-methyl-1H-1,2,4-triazol-5-one
CID 68316448
3-(methoxymethyl)-4-octyl-1H-1,2,4-triazol-5-one
CID 135276911
5-(Methoxymethyl)-2-methyl-4-propyl-1,2,4-triazol-3-one
CID 141865635
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-(butoxymethyl)-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(butoxymethyl)-4-ethyl-1H-1,2,4-triazol-5-one (CID 155629374) is 3-(butoxymethyl)-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(butoxymethyl)-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(butoxymethyl)-4-ethyl-1H-1,2,4-triazol-5-one is CCCCOCc1n[nH]c(=O)n1CC.
What is the InChIKey of 3-(butoxymethyl)-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is CREOUUNKANQFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-3-5-6-14-7-8-10-11-9(13)12(8)4-2/h3-7H2,1-2H3,(H,11,13).
What are the key properties of 3-(butoxymethyl)-4-ethyl-1H-1,2,4-triazol-5-one?
3-(butoxymethyl)-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 199.25 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butoxymethyl)-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 155629374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).