1-(5-ethenyl-6-fluoro-7-methylbenzotriazol-1-yl)-2-methylpropan-2-ol

C13H16FN3O — CID 146550479

IUPAC1-(5-ethenyl-6-fluoro-7-methylbenzotriazol-1-yl)-2-methylpropan-2-ol
SMILESC=Cc1cc2nnn(CC(C)(C)O)c2c(C)c1F
InChIInChI=1S/C13H16FN3O/c1-5-9-6-10-12(8(2)11(9)14)17(16-15-10)7-13(3,4)18/h5-6,18H,1,7H2,2-4H3
InChIKeyWFIVMWGBGDUSIN-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.29
Rot. Bonds3

About 1-(5-ethenyl-6-fluoro-7-methylbenzotriazol-1-yl)-2-methylpropan-2-ol

1-(5-ethenyl-6-fluoro-7-methylbenzotriazol-1-yl)-2-methylpropan-2-ol (PubChem CID 146550479) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 1-(5-ethenyl-6-fluoro-7-methylbenzotriazol-1-yl)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(5-ethenyl-6-fluoro-7-methylbenzotriazol-1-yl)-2-methylpropan-2-ol
PubChem CID146550479
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name1-(5-ethenyl-6-fluoro-7-methylbenzotriazol-1-yl)-2-methylpropan-2-ol
SMILESC=Cc1cc2nnn(CC(C)(C)O)c2c(C)c1F
InChIInChI=1S/C13H16FN3O/c1-5-9-6-10-12(8(2)11(9)14)17(16-15-10)7-13(3,4)18/h5-6,18H,1,7H2,2-4H3
InChIKeyWFIVMWGBGDUSIN-UHFFFAOYSA-N
XLogP2.29
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethenyl-6-fluoro-7-methylbenzotriazol-1-yl)-2-methylpropan-2-ol?
The IUPAC name of 1-(5-ethenyl-6-fluoro-7-methylbenzotriazol-1-yl)-2-methylpropan-2-ol (CID 146550479) is 1-(5-ethenyl-6-fluoro-7-methylbenzotriazol-1-yl)-2-methylpropan-2-ol.
What is the SMILES notation for 1-(5-ethenyl-6-fluoro-7-methylbenzotriazol-1-yl)-2-methylpropan-2-ol?
The canonical SMILES for 1-(5-ethenyl-6-fluoro-7-methylbenzotriazol-1-yl)-2-methylpropan-2-ol is C=Cc1cc2nnn(CC(C)(C)O)c2c(C)c1F.
What is the InChIKey of 1-(5-ethenyl-6-fluoro-7-methylbenzotriazol-1-yl)-2-methylpropan-2-ol?
The InChIKey is WFIVMWGBGDUSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-5-9-6-10-12(8(2)11(9)14)17(16-15-10)7-13(3,4)18/h5-6,18H,1,7H2,2-4H3.
What are the key properties of 1-(5-ethenyl-6-fluoro-7-methylbenzotriazol-1-yl)-2-methylpropan-2-ol?
1-(5-ethenyl-6-fluoro-7-methylbenzotriazol-1-yl)-2-methylpropan-2-ol has a molecular weight of 249.29 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethenyl-6-fluoro-7-methylbenzotriazol-1-yl)-2-methylpropan-2-ol is sourced from PubChem (CID 146550479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).