1-(2,3-dimethylphenyl)-3-methyl-5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole

C17H21N3O — CID 155497960

IUPAC1-(2,3-dimethylphenyl)-3-methyl-5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole
SMILESCc1nc([C@H]2C[C@@H]3CC[C@H]2O3)n(-c2cccc(C)c2C)n1
InChIInChI=1S/C17H21N3O/c1-10-5-4-6-15(11(10)2)20-17(18-12(3)19-20)14-9-13-7-8-16(14)21-13/h4-6,13-14,16H,7-9H2,1-3H3/t13-,14-,16+/m0/s1
InChIKeyFMZBTPGQUHSWFU-OFQRWUPVSA-N
MW283.37 g/mol
LogP3.23
Rot. Bonds2

About 1-(2,3-dimethylphenyl)-3-methyl-5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole

1-(2,3-dimethylphenyl)-3-methyl-5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole (PubChem CID 155497960) has the molecular formula C17H21N3O and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-methyl-5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-methyl-5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole
PubChem CID155497960
Molecular FormulaC17H21N3O
Molecular Weight283.37 g/mol
Exact Mass283.17
IUPAC Name1-(2,3-dimethylphenyl)-3-methyl-5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole
SMILESCc1nc([C@H]2C[C@@H]3CC[C@H]2O3)n(-c2cccc(C)c2C)n1
InChIInChI=1S/C17H21N3O/c1-10-5-4-6-15(11(10)2)20-17(18-12(3)19-20)14-9-13-7-8-16(14)21-13/h4-6,13-14,16H,7-9H2,1-3H3/t13-,14-,16+/m0/s1
InChIKeyFMZBTPGQUHSWFU-OFQRWUPVSA-N
XLogP3.23
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-methyl-5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-methyl-5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole (CID 155497960) is 1-(2,3-dimethylphenyl)-3-methyl-5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-methyl-5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-methyl-5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole is Cc1nc([C@H]2C[C@@H]3CC[C@H]2O3)n(-c2cccc(C)c2C)n1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-methyl-5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole?
The InChIKey is FMZBTPGQUHSWFU-OFQRWUPVSA-N. The full InChI is InChI=1S/C17H21N3O/c1-10-5-4-6-15(11(10)2)20-17(18-12(3)19-20)14-9-13-7-8-16(14)21-13/h4-6,13-14,16H,7-9H2,1-3H3/t13-,14-,16+/m0/s1.
What are the key properties of 1-(2,3-dimethylphenyl)-3-methyl-5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole?
1-(2,3-dimethylphenyl)-3-methyl-5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole has a molecular weight of 283.37 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-methyl-5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole is sourced from PubChem (CID 155497960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).