2-methyl-4-(2-spiro[2.5]octan-6-ylethyl)-1,2,4-triazol-3-one

C13H21N3O — CID 167973843

IUPAC2-methyl-4-(2-spiro[2.5]octan-6-ylethyl)-1,2,4-triazol-3-one
SMILESCn1ncn(CCC2CCC3(CC2)CC3)c1=O
InChIInChI=1S/C13H21N3O/c1-15-12(17)16(10-14-15)9-4-11-2-5-13(6-3-11)7-8-13/h10-11H,2-9H2,1H3
InChIKeyGURKHIIOKMGHGG-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.94
Rot. Bonds3

About 2-methyl-4-(2-spiro[2.5]octan-6-ylethyl)-1,2,4-triazol-3-one

2-methyl-4-(2-spiro[2.5]octan-6-ylethyl)-1,2,4-triazol-3-one (PubChem CID 167973843) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-methyl-4-(2-spiro[2.5]octan-6-ylethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-4-(2-spiro[2.5]octan-6-ylethyl)-1,2,4-triazol-3-one
PubChem CID167973843
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2-methyl-4-(2-spiro[2.5]octan-6-ylethyl)-1,2,4-triazol-3-one
SMILESCn1ncn(CCC2CCC3(CC2)CC3)c1=O
InChIInChI=1S/C13H21N3O/c1-15-12(17)16(10-14-15)9-4-11-2-5-13(6-3-11)7-8-13/h10-11H,2-9H2,1H3
InChIKeyGURKHIIOKMGHGG-UHFFFAOYSA-N
XLogP1.94
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(Cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one
CID 127797786
2-(Cyclohexylmethyl)-4-methyl-1,2,4-triazol-3-one
CID 104046739
4-(1-Bicyclo[2.2.1]heptanylmethyl)-2-methyl-1,2,4-triazol-3-one
CID 131962578
4,5-Dimethyl-2-(spiro[2.5]octan-7-ylmethyl)-1,2,4-triazol-3-one
CID 167833322

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-spiro[2.5]octan-6-ylethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-4-(2-spiro[2.5]octan-6-ylethyl)-1,2,4-triazol-3-one (CID 167973843) is 2-methyl-4-(2-spiro[2.5]octan-6-ylethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-4-(2-spiro[2.5]octan-6-ylethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-4-(2-spiro[2.5]octan-6-ylethyl)-1,2,4-triazol-3-one is Cn1ncn(CCC2CCC3(CC2)CC3)c1=O.
What is the InChIKey of 2-methyl-4-(2-spiro[2.5]octan-6-ylethyl)-1,2,4-triazol-3-one?
The InChIKey is GURKHIIOKMGHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-15-12(17)16(10-14-15)9-4-11-2-5-13(6-3-11)7-8-13/h10-11H,2-9H2,1H3.
What are the key properties of 2-methyl-4-(2-spiro[2.5]octan-6-ylethyl)-1,2,4-triazol-3-one?
2-methyl-4-(2-spiro[2.5]octan-6-ylethyl)-1,2,4-triazol-3-one has a molecular weight of 235.33 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-spiro[2.5]octan-6-ylethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 167973843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).