3-(6,7-difluoro-5-methylbenzotriazol-1-yl)oxan-4-ol

C12H13F2N3O2 — CID 171734985

IUPAC3-(6,7-difluoro-5-methylbenzotriazol-1-yl)oxan-4-ol
SMILESCc1cc2nnn(C3COCCC3O)c2c(F)c1F
InChIInChI=1S/C12H13F2N3O2/c1-6-4-7-12(11(14)10(6)13)17(16-15-7)8-5-19-3-2-9(8)18/h4,8-9,18H,2-3,5H2,1H3
InChIKeyFHAZXUDAJLVYSK-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.34
Rot. Bonds1

About 3-(6,7-difluoro-5-methylbenzotriazol-1-yl)oxan-4-ol

3-(6,7-difluoro-5-methylbenzotriazol-1-yl)oxan-4-ol (PubChem CID 171734985) has the molecular formula C12H13F2N3O2 and a molecular weight of 269.25 g/mol. Its IUPAC name is 3-(6,7-difluoro-5-methylbenzotriazol-1-yl)oxan-4-ol.

Molecular Properties

Compound Name3-(6,7-difluoro-5-methylbenzotriazol-1-yl)oxan-4-ol
PubChem CID171734985
Molecular FormulaC12H13F2N3O2
Molecular Weight269.25 g/mol
Exact Mass269.10
IUPAC Name3-(6,7-difluoro-5-methylbenzotriazol-1-yl)oxan-4-ol
SMILESCc1cc2nnn(C3COCCC3O)c2c(F)c1F
InChIInChI=1S/C12H13F2N3O2/c1-6-4-7-12(11(14)10(6)13)17(16-15-7)8-5-19-3-2-9(8)18/h4,8-9,18H,2-3,5H2,1H3
InChIKeyFHAZXUDAJLVYSK-UHFFFAOYSA-N
XLogP1.34
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6,7-difluoro-5-methylbenzotriazol-1-yl)oxan-4-ol?
The IUPAC name of 3-(6,7-difluoro-5-methylbenzotriazol-1-yl)oxan-4-ol (CID 171734985) is 3-(6,7-difluoro-5-methylbenzotriazol-1-yl)oxan-4-ol.
What is the SMILES notation for 3-(6,7-difluoro-5-methylbenzotriazol-1-yl)oxan-4-ol?
The canonical SMILES for 3-(6,7-difluoro-5-methylbenzotriazol-1-yl)oxan-4-ol is Cc1cc2nnn(C3COCCC3O)c2c(F)c1F.
What is the InChIKey of 3-(6,7-difluoro-5-methylbenzotriazol-1-yl)oxan-4-ol?
The InChIKey is FHAZXUDAJLVYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O2/c1-6-4-7-12(11(14)10(6)13)17(16-15-7)8-5-19-3-2-9(8)18/h4,8-9,18H,2-3,5H2,1H3.
What are the key properties of 3-(6,7-difluoro-5-methylbenzotriazol-1-yl)oxan-4-ol?
3-(6,7-difluoro-5-methylbenzotriazol-1-yl)oxan-4-ol has a molecular weight of 269.25 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-difluoro-5-methylbenzotriazol-1-yl)oxan-4-ol is sourced from PubChem (CID 171734985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).