2-[1-(3,4-difluorophenyl)triazol-4-yl]butan-2-ol

C12H13F2N3O — CID 135135935

IUPAC2-[1-(3,4-difluorophenyl)triazol-4-yl]butan-2-ol
SMILESCCC(C)(O)c1cn(-c2ccc(F)c(F)c2)nn1
InChIInChI=1S/C12H13F2N3O/c1-3-12(2,18)11-7-17(16-15-11)8-4-5-9(13)10(14)6-8/h4-7,18H,3H2,1-2H3
InChIKeyRICCAELLKGOPHC-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.16
Rot. Bonds3

About 2-[1-(3,4-difluorophenyl)triazol-4-yl]butan-2-ol

2-[1-(3,4-difluorophenyl)triazol-4-yl]butan-2-ol (PubChem CID 135135935) has the molecular formula C12H13F2N3O and a molecular weight of 253.25 g/mol. Its IUPAC name is 2-[1-(3,4-difluorophenyl)triazol-4-yl]butan-2-ol.

Molecular Properties

Compound Name2-[1-(3,4-difluorophenyl)triazol-4-yl]butan-2-ol
PubChem CID135135935
Molecular FormulaC12H13F2N3O
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name2-[1-(3,4-difluorophenyl)triazol-4-yl]butan-2-ol
SMILESCCC(C)(O)c1cn(-c2ccc(F)c(F)c2)nn1
InChIInChI=1S/C12H13F2N3O/c1-3-12(2,18)11-7-17(16-15-11)8-4-5-9(13)10(14)6-8/h4-7,18H,3H2,1-2H3
InChIKeyRICCAELLKGOPHC-UHFFFAOYSA-N
XLogP2.16
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-difluorophenyl)triazol-4-yl]butan-2-ol?
The IUPAC name of 2-[1-(3,4-difluorophenyl)triazol-4-yl]butan-2-ol (CID 135135935) is 2-[1-(3,4-difluorophenyl)triazol-4-yl]butan-2-ol.
What is the SMILES notation for 2-[1-(3,4-difluorophenyl)triazol-4-yl]butan-2-ol?
The canonical SMILES for 2-[1-(3,4-difluorophenyl)triazol-4-yl]butan-2-ol is CCC(C)(O)c1cn(-c2ccc(F)c(F)c2)nn1.
What is the InChIKey of 2-[1-(3,4-difluorophenyl)triazol-4-yl]butan-2-ol?
The InChIKey is RICCAELLKGOPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O/c1-3-12(2,18)11-7-17(16-15-11)8-4-5-9(13)10(14)6-8/h4-7,18H,3H2,1-2H3.
What are the key properties of 2-[1-(3,4-difluorophenyl)triazol-4-yl]butan-2-ol?
2-[1-(3,4-difluorophenyl)triazol-4-yl]butan-2-ol has a molecular weight of 253.25 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-difluorophenyl)triazol-4-yl]butan-2-ol is sourced from PubChem (CID 135135935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).