4-methyl-3-[2-(5-methylcyclohexa-1,5-dien-1-yl)-5-oxaspiro[3.4]octan-2-yl]-1,2,4-triazole

C17H23N3O — CID 178119775

IUPAC4-methyl-3-[2-(5-methylcyclohexa-1,5-dien-1-yl)-5-oxaspiro[3.4]octan-2-yl]-1,2,4-triazole
SMILESCC1=CC(C2(c3nncn3C)CC3(CCCO3)C2)=CCC1
InChIInChI=1S/C17H23N3O/c1-13-5-3-6-14(9-13)17(15-19-18-12-20(15)2)10-16(11-17)7-4-8-21-16/h6,9,12H,3-5,7-8,10-11H2,1-2H3
InChIKeyRRSMQBHHKNWLIH-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.06
Rot. Bonds2

About 4-methyl-3-[2-(5-methylcyclohexa-1,5-dien-1-yl)-5-oxaspiro[3.4]octan-2-yl]-1,2,4-triazole

4-methyl-3-[2-(5-methylcyclohexa-1,5-dien-1-yl)-5-oxaspiro[3.4]octan-2-yl]-1,2,4-triazole (PubChem CID 178119775) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-methyl-3-[2-(5-methylcyclohexa-1,5-dien-1-yl)-5-oxaspiro[3.4]octan-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[2-(5-methylcyclohexa-1,5-dien-1-yl)-5-oxaspiro[3.4]octan-2-yl]-1,2,4-triazole
PubChem CID178119775
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name4-methyl-3-[2-(5-methylcyclohexa-1,5-dien-1-yl)-5-oxaspiro[3.4]octan-2-yl]-1,2,4-triazole
SMILESCC1=CC(C2(c3nncn3C)CC3(CCCO3)C2)=CCC1
InChIInChI=1S/C17H23N3O/c1-13-5-3-6-14(9-13)17(15-19-18-12-20(15)2)10-16(11-17)7-4-8-21-16/h6,9,12H,3-5,7-8,10-11H2,1-2H3
InChIKeyRRSMQBHHKNWLIH-UHFFFAOYSA-N
XLogP3.06
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole
CID 171511110

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(5-methylcyclohexa-1,5-dien-1-yl)-5-oxaspiro[3.4]octan-2-yl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[2-(5-methylcyclohexa-1,5-dien-1-yl)-5-oxaspiro[3.4]octan-2-yl]-1,2,4-triazole (CID 178119775) is 4-methyl-3-[2-(5-methylcyclohexa-1,5-dien-1-yl)-5-oxaspiro[3.4]octan-2-yl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[2-(5-methylcyclohexa-1,5-dien-1-yl)-5-oxaspiro[3.4]octan-2-yl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[2-(5-methylcyclohexa-1,5-dien-1-yl)-5-oxaspiro[3.4]octan-2-yl]-1,2,4-triazole is CC1=CC(C2(c3nncn3C)CC3(CCCO3)C2)=CCC1.
What is the InChIKey of 4-methyl-3-[2-(5-methylcyclohexa-1,5-dien-1-yl)-5-oxaspiro[3.4]octan-2-yl]-1,2,4-triazole?
The InChIKey is RRSMQBHHKNWLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-13-5-3-6-14(9-13)17(15-19-18-12-20(15)2)10-16(11-17)7-4-8-21-16/h6,9,12H,3-5,7-8,10-11H2,1-2H3.
What are the key properties of 4-methyl-3-[2-(5-methylcyclohexa-1,5-dien-1-yl)-5-oxaspiro[3.4]octan-2-yl]-1,2,4-triazole?
4-methyl-3-[2-(5-methylcyclohexa-1,5-dien-1-yl)-5-oxaspiro[3.4]octan-2-yl]-1,2,4-triazole has a molecular weight of 285.39 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(5-methylcyclohexa-1,5-dien-1-yl)-5-oxaspiro[3.4]octan-2-yl]-1,2,4-triazole is sourced from PubChem (CID 178119775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).