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

C16H31N3O2 — CID 167226175

IUPAC4-ethyl-5-(hydroxymethyl)-2-(3-methyldecan-3-yl)-1,2,4-triazol-3-one
SMILESCCCCCCCC(C)(CC)n1nc(CO)n(CC)c1=O
InChIInChI=1S/C16H31N3O2/c1-5-8-9-10-11-12-16(4,6-2)19-15(21)18(7-3)14(13-20)17-19/h20H,5-13H2,1-4H3
InChIKeyNZMKWHUUKIANIG-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.04
Rot. Bonds10

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

4-ethyl-5-(hydroxymethyl)-2-(3-methyldecan-3-yl)-1,2,4-triazol-3-one (PubChem CID 167226175) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 4-ethyl-5-(hydroxymethyl)-2-(3-methyldecan-3-yl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-5-(hydroxymethyl)-2-(3-methyldecan-3-yl)-1,2,4-triazol-3-one
PubChem CID167226175
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name4-ethyl-5-(hydroxymethyl)-2-(3-methyldecan-3-yl)-1,2,4-triazol-3-one
SMILESCCCCCCCC(C)(CC)n1nc(CO)n(CC)c1=O
InChIInChI=1S/C16H31N3O2/c1-5-8-9-10-11-12-16(4,6-2)19-15(21)18(7-3)14(13-20)17-19/h20H,5-13H2,1-4H3
InChIKeyNZMKWHUUKIANIG-UHFFFAOYSA-N
XLogP3.04
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.04
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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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(hydroxymethyl)-2-(3-methyldecan-3-yl)-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-5-(hydroxymethyl)-2-(3-methyldecan-3-yl)-1,2,4-triazol-3-one (CID 167226175) is 4-ethyl-5-(hydroxymethyl)-2-(3-methyldecan-3-yl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-5-(hydroxymethyl)-2-(3-methyldecan-3-yl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-5-(hydroxymethyl)-2-(3-methyldecan-3-yl)-1,2,4-triazol-3-one is CCCCCCCC(C)(CC)n1nc(CO)n(CC)c1=O.
What is the InChIKey of 4-ethyl-5-(hydroxymethyl)-2-(3-methyldecan-3-yl)-1,2,4-triazol-3-one?
The InChIKey is NZMKWHUUKIANIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-5-8-9-10-11-12-16(4,6-2)19-15(21)18(7-3)14(13-20)17-19/h20H,5-13H2,1-4H3.
What are the key properties of 4-ethyl-5-(hydroxymethyl)-2-(3-methyldecan-3-yl)-1,2,4-triazol-3-one?
4-ethyl-5-(hydroxymethyl)-2-(3-methyldecan-3-yl)-1,2,4-triazol-3-one has a molecular weight of 297.44 g/mol, XLogP of 3.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(hydroxymethyl)-2-(3-methyldecan-3-yl)-1,2,4-triazol-3-one is sourced from PubChem (CID 167226175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).