2-decyl-5-methoxy-4-methyl-1,2,4-triazol-3-one

C14H27N3O2 — CID 141395233

IUPAC2-decyl-5-methoxy-4-methyl-1,2,4-triazol-3-one
SMILESCCCCCCCCCCn1nc(OC)n(C)c1=O
InChIInChI=1S/C14H27N3O2/c1-4-5-6-7-8-9-10-11-12-17-14(18)16(2)13(15-17)19-3/h4-12H2,1-3H3
InChIKeyRRPUOBUURGMBBP-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.73
Rot. Bonds10

About 2-decyl-5-methoxy-4-methyl-1,2,4-triazol-3-one

2-decyl-5-methoxy-4-methyl-1,2,4-triazol-3-one (PubChem CID 141395233) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 2-decyl-5-methoxy-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-decyl-5-methoxy-4-methyl-1,2,4-triazol-3-one
PubChem CID141395233
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Name2-decyl-5-methoxy-4-methyl-1,2,4-triazol-3-one
SMILESCCCCCCCCCCn1nc(OC)n(C)c1=O
InChIInChI=1S/C14H27N3O2/c1-4-5-6-7-8-9-10-11-12-17-14(18)16(2)13(15-17)19-3/h4-12H2,1-3H3
InChIKeyRRPUOBUURGMBBP-UHFFFAOYSA-N
XLogP2.73
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.73
H-Bond Donors ≤ 50
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 2-decyl-5-methoxy-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-decyl-5-methoxy-4-methyl-1,2,4-triazol-3-one (CID 141395233) is 2-decyl-5-methoxy-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-decyl-5-methoxy-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-decyl-5-methoxy-4-methyl-1,2,4-triazol-3-one is CCCCCCCCCCn1nc(OC)n(C)c1=O.
What is the InChIKey of 2-decyl-5-methoxy-4-methyl-1,2,4-triazol-3-one?
The InChIKey is RRPUOBUURGMBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-4-5-6-7-8-9-10-11-12-17-14(18)16(2)13(15-17)19-3/h4-12H2,1-3H3.
What are the key properties of 2-decyl-5-methoxy-4-methyl-1,2,4-triazol-3-one?
2-decyl-5-methoxy-4-methyl-1,2,4-triazol-3-one has a molecular weight of 269.39 g/mol, XLogP of 2.73, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-5-methoxy-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 141395233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).