4-ethyl-2-hexyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

C11H21N3O2 — CID 155223187

IUPAC4-ethyl-2-hexyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCCCCCn1nc(CO)n(CC)c1=O
InChIInChI=1S/C11H21N3O2/c1-3-5-6-7-8-14-11(16)13(4-2)10(9-15)12-14/h15H,3-9H2,1-2H3
InChIKeyGYRNFZNNJUHJBI-UHFFFAOYSA-N
MW227.31 g/mol
LogP1.14
Rot. Bonds7

About 4-ethyl-2-hexyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

4-ethyl-2-hexyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 155223187) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 4-ethyl-2-hexyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-hexyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
PubChem CID155223187
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name4-ethyl-2-hexyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCCCCCn1nc(CO)n(CC)c1=O
InChIInChI=1S/C11H21N3O2/c1-3-5-6-7-8-14-11(16)13(4-2)10(9-15)12-14/h15H,3-9H2,1-2H3
InChIKeyGYRNFZNNJUHJBI-UHFFFAOYSA-N
XLogP1.14
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[Ethyl(propyl)amino]-2-fluoropropyl]-4-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-one
CID 70989622
2-Butan-2-yl-5-(fluoromethyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-one
CID 160898501
2-(2-hydroxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 19745985
2-(2-Hydroxyethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 19746044
4-Ethyl-5-(hydroxymethyl)-2-propan-2-yl-1,2,4-triazol-3-one
CID 154642132
5-(Hydroxymethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one
CID 154642315
2,4-Diethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 154642321
4-Ethyl-5-(hydroxymethyl)-2-methyl-1,2,4-triazol-3-one
CID 154674818
2-Tert-butyl-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 155223163
2-Tert-butyl-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one
CID 164708137
2-Tert-butyl-5-(hydroxymethyl)-4-propan-2-yl-1,2,4-triazol-3-one
CID 164708139
4-Ethyl-5-(hydroxymethyl)-2-(3-methyldecan-3-yl)-1,2,4-triazol-3-one
CID 167226175

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-hexyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-hexyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 155223187) is 4-ethyl-2-hexyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-hexyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-hexyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCCCCCn1nc(CO)n(CC)c1=O.
What is the InChIKey of 4-ethyl-2-hexyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The InChIKey is GYRNFZNNJUHJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-3-5-6-7-8-14-11(16)13(4-2)10(9-15)12-14/h15H,3-9H2,1-2H3.
What are the key properties of 4-ethyl-2-hexyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
4-ethyl-2-hexyl-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 227.31 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-hexyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 155223187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).