5-methyl-3-(6-oxaspiro[2.5]octan-2-yl)-1H-1,2,4-triazole

C10H15N3O — CID 139014186

IUPAC5-methyl-3-(6-oxaspiro[2.5]octan-2-yl)-1H-1,2,4-triazole
SMILESCc1nc(C2CC23CCOCC3)n[nH]1
InChIInChI=1S/C10H15N3O/c1-7-11-9(13-12-7)8-6-10(8)2-4-14-5-3-10/h8H,2-6H2,1H3,(H,11,12,13)
InChIKeyXGHCKXHCRDWHTP-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.40
Rot. Bonds1

About 5-methyl-3-(6-oxaspiro[2.5]octan-2-yl)-1H-1,2,4-triazole

5-methyl-3-(6-oxaspiro[2.5]octan-2-yl)-1H-1,2,4-triazole (PubChem CID 139014186) has the molecular formula C10H15N3O and a molecular weight of 193.25 g/mol. Its IUPAC name is 5-methyl-3-(6-oxaspiro[2.5]octan-2-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-(6-oxaspiro[2.5]octan-2-yl)-1H-1,2,4-triazole
PubChem CID139014186
Molecular FormulaC10H15N3O
Molecular Weight193.25 g/mol
Exact Mass193.12
IUPAC Name5-methyl-3-(6-oxaspiro[2.5]octan-2-yl)-1H-1,2,4-triazole
SMILESCc1nc(C2CC23CCOCC3)n[nH]1
InChIInChI=1S/C10H15N3O/c1-7-11-9(13-12-7)8-6-10(8)2-4-14-5-3-10/h8H,2-6H2,1H3,(H,11,12,13)
InChIKeyXGHCKXHCRDWHTP-UHFFFAOYSA-N
XLogP1.40
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(6-oxaspiro[2.5]octan-2-yl)-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-(6-oxaspiro[2.5]octan-2-yl)-1H-1,2,4-triazole (CID 139014186) is 5-methyl-3-(6-oxaspiro[2.5]octan-2-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-(6-oxaspiro[2.5]octan-2-yl)-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-(6-oxaspiro[2.5]octan-2-yl)-1H-1,2,4-triazole is Cc1nc(C2CC23CCOCC3)n[nH]1.
What is the InChIKey of 5-methyl-3-(6-oxaspiro[2.5]octan-2-yl)-1H-1,2,4-triazole?
The InChIKey is XGHCKXHCRDWHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O/c1-7-11-9(13-12-7)8-6-10(8)2-4-14-5-3-10/h8H,2-6H2,1H3,(H,11,12,13).
What are the key properties of 5-methyl-3-(6-oxaspiro[2.5]octan-2-yl)-1H-1,2,4-triazole?
5-methyl-3-(6-oxaspiro[2.5]octan-2-yl)-1H-1,2,4-triazole has a molecular weight of 193.25 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(6-oxaspiro[2.5]octan-2-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 139014186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).