4,5-dimethyl-2-(spiro[2.5]octan-7-ylmethyl)-1,2,4-triazol-3-one

C13H21N3O — CID 167833322

IUPAC4,5-dimethyl-2-(spiro[2.5]octan-7-ylmethyl)-1,2,4-triazol-3-one
SMILESCc1nn(CC2CCCC3(CC3)C2)c(=O)n1C
InChIInChI=1S/C13H21N3O/c1-10-14-16(12(17)15(10)2)9-11-4-3-5-13(8-11)6-7-13/h11H,3-9H2,1-2H3
InChIKeyNWZGJCAZQPTWGR-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.86
Rot. Bonds2

About 4,5-dimethyl-2-(spiro[2.5]octan-7-ylmethyl)-1,2,4-triazol-3-one

4,5-dimethyl-2-(spiro[2.5]octan-7-ylmethyl)-1,2,4-triazol-3-one (PubChem CID 167833322) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 4,5-dimethyl-2-(spiro[2.5]octan-7-ylmethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4,5-dimethyl-2-(spiro[2.5]octan-7-ylmethyl)-1,2,4-triazol-3-one
PubChem CID167833322
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name4,5-dimethyl-2-(spiro[2.5]octan-7-ylmethyl)-1,2,4-triazol-3-one
SMILESCc1nn(CC2CCCC3(CC3)C2)c(=O)n1C
InChIInChI=1S/C13H21N3O/c1-10-14-16(12(17)15(10)2)9-11-4-3-5-13(8-11)6-7-13/h11H,3-9H2,1-2H3
InChIKeyNWZGJCAZQPTWGR-UHFFFAOYSA-N
XLogP1.86
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclohexyl-1-(cyclopropylmethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953784
2-Methyl-4-(2-spiro[2.5]octan-6-ylethyl)-1,2,4-triazol-3-one
CID 167973843

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(spiro[2.5]octan-7-ylmethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4,5-dimethyl-2-(spiro[2.5]octan-7-ylmethyl)-1,2,4-triazol-3-one (CID 167833322) is 4,5-dimethyl-2-(spiro[2.5]octan-7-ylmethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4,5-dimethyl-2-(spiro[2.5]octan-7-ylmethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4,5-dimethyl-2-(spiro[2.5]octan-7-ylmethyl)-1,2,4-triazol-3-one is Cc1nn(CC2CCCC3(CC3)C2)c(=O)n1C.
What is the InChIKey of 4,5-dimethyl-2-(spiro[2.5]octan-7-ylmethyl)-1,2,4-triazol-3-one?
The InChIKey is NWZGJCAZQPTWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-10-14-16(12(17)15(10)2)9-11-4-3-5-13(8-11)6-7-13/h11H,3-9H2,1-2H3.
What are the key properties of 4,5-dimethyl-2-(spiro[2.5]octan-7-ylmethyl)-1,2,4-triazol-3-one?
4,5-dimethyl-2-(spiro[2.5]octan-7-ylmethyl)-1,2,4-triazol-3-one has a molecular weight of 235.33 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(spiro[2.5]octan-7-ylmethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 167833322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).