4-[(2R)-butan-2-yl]-1-(2,5-difluorophenyl)triazole

C12H13F2N3 — CID 135133408

IUPAC4-[(2R)-butan-2-yl]-1-(2,5-difluorophenyl)triazole
SMILESCC[C@@H](C)c1cn(-c2cc(F)ccc2F)nn1
InChIInChI=1S/C12H13F2N3/c1-3-8(2)11-7-17(16-15-11)12-6-9(13)4-5-10(12)14/h4-8H,3H2,1-2H3/t8-/m1/s1
InChIKeyZTWQJDJOYLAOFA-MRVPVSSYSA-N
MW237.25 g/mol
LogP3.06
Rot. Bonds3

About 4-[(2R)-butan-2-yl]-1-(2,5-difluorophenyl)triazole

4-[(2R)-butan-2-yl]-1-(2,5-difluorophenyl)triazole (PubChem CID 135133408) has the molecular formula C12H13F2N3 and a molecular weight of 237.25 g/mol. Its IUPAC name is 4-[(2R)-butan-2-yl]-1-(2,5-difluorophenyl)triazole.

Molecular Properties

Compound Name4-[(2R)-butan-2-yl]-1-(2,5-difluorophenyl)triazole
PubChem CID135133408
Molecular FormulaC12H13F2N3
Molecular Weight237.25 g/mol
Exact Mass237.11
IUPAC Name4-[(2R)-butan-2-yl]-1-(2,5-difluorophenyl)triazole
SMILESCC[C@@H](C)c1cn(-c2cc(F)ccc2F)nn1
InChIInChI=1S/C12H13F2N3/c1-3-8(2)11-7-17(16-15-11)12-6-9(13)4-5-10(12)14/h4-8H,3H2,1-2H3/t8-/m1/s1
InChIKeyZTWQJDJOYLAOFA-MRVPVSSYSA-N
XLogP3.06
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-butan-2-yl]-1-(2,5-difluorophenyl)triazole?
The IUPAC name of 4-[(2R)-butan-2-yl]-1-(2,5-difluorophenyl)triazole (CID 135133408) is 4-[(2R)-butan-2-yl]-1-(2,5-difluorophenyl)triazole.
What is the SMILES notation for 4-[(2R)-butan-2-yl]-1-(2,5-difluorophenyl)triazole?
The canonical SMILES for 4-[(2R)-butan-2-yl]-1-(2,5-difluorophenyl)triazole is CC[C@@H](C)c1cn(-c2cc(F)ccc2F)nn1.
What is the InChIKey of 4-[(2R)-butan-2-yl]-1-(2,5-difluorophenyl)triazole?
The InChIKey is ZTWQJDJOYLAOFA-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13F2N3/c1-3-8(2)11-7-17(16-15-11)12-6-9(13)4-5-10(12)14/h4-8H,3H2,1-2H3/t8-/m1/s1.
What are the key properties of 4-[(2R)-butan-2-yl]-1-(2,5-difluorophenyl)triazole?
4-[(2R)-butan-2-yl]-1-(2,5-difluorophenyl)triazole has a molecular weight of 237.25 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-butan-2-yl]-1-(2,5-difluorophenyl)triazole is sourced from PubChem (CID 135133408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).