2-(2-ethylhexyl)-4-methyl-1,2,4-triazol-3-one

C11H21N3O — CID 104626133

IUPAC2-(2-ethylhexyl)-4-methyl-1,2,4-triazol-3-one
SMILESCCCCC(CC)Cn1ncn(C)c1=O
InChIInChI=1S/C11H21N3O/c1-4-6-7-10(5-2)8-14-11(15)13(3)9-12-14/h9-10H,4-8H2,1-3H3
InChIKeyKYQWNRBNRJIBJK-UHFFFAOYSA-N
MW211.31 g/mol
LogP1.80
Rot. Bonds6

About 2-(2-ethylhexyl)-4-methyl-1,2,4-triazol-3-one

2-(2-ethylhexyl)-4-methyl-1,2,4-triazol-3-one (PubChem CID 104626133) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is 2-(2-ethylhexyl)-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2-ethylhexyl)-4-methyl-1,2,4-triazol-3-one
PubChem CID104626133
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC Name2-(2-ethylhexyl)-4-methyl-1,2,4-triazol-3-one
SMILESCCCCC(CC)Cn1ncn(C)c1=O
InChIInChI=1S/C11H21N3O/c1-4-6-7-10(5-2)8-14-11(15)13(3)9-12-14/h9-10H,4-8H2,1-3H3
InChIKeyKYQWNRBNRJIBJK-UHFFFAOYSA-N
XLogP1.80
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexyl)-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(2-ethylhexyl)-4-methyl-1,2,4-triazol-3-one (CID 104626133) is 2-(2-ethylhexyl)-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2-ethylhexyl)-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2-ethylhexyl)-4-methyl-1,2,4-triazol-3-one is CCCCC(CC)Cn1ncn(C)c1=O.
What is the InChIKey of 2-(2-ethylhexyl)-4-methyl-1,2,4-triazol-3-one?
The InChIKey is KYQWNRBNRJIBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O/c1-4-6-7-10(5-2)8-14-11(15)13(3)9-12-14/h9-10H,4-8H2,1-3H3.
What are the key properties of 2-(2-ethylhexyl)-4-methyl-1,2,4-triazol-3-one?
2-(2-ethylhexyl)-4-methyl-1,2,4-triazol-3-one has a molecular weight of 211.31 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexyl)-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 104626133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).