(2S)-2-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]butan-2-ol

C13H14ClF2N3O2 — CID 130320956

IUPAC(2S)-2-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]butan-2-ol
SMILESCC[C@](C)(O)c1cn(-c2ccc(Cl)c(OC(F)F)c2)nn1
InChIInChI=1S/C13H14ClF2N3O2/c1-3-13(2,20)11-7-19(18-17-11)8-4-5-9(14)10(6-8)21-12(15)16/h4-7,12,20H,3H2,1-2H3/t13-/m0/s1
InChIKeyZNDFQCDRTJMOOA-ZDUSSCGKSA-N
MW317.72 g/mol
LogP3.14
Rot. Bonds5

About (2S)-2-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]butan-2-ol

(2S)-2-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]butan-2-ol (PubChem CID 130320956) has the molecular formula C13H14ClF2N3O2 and a molecular weight of 317.72 g/mol. Its IUPAC name is (2S)-2-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]butan-2-ol.

Molecular Properties

Compound Name(2S)-2-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]butan-2-ol
PubChem CID130320956
Molecular FormulaC13H14ClF2N3O2
Molecular Weight317.72 g/mol
Exact Mass317.07
IUPAC Name(2S)-2-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]butan-2-ol
SMILESCC[C@](C)(O)c1cn(-c2ccc(Cl)c(OC(F)F)c2)nn1
InChIInChI=1S/C13H14ClF2N3O2/c1-3-13(2,20)11-7-19(18-17-11)8-4-5-9(14)10(6-8)21-12(15)16/h4-7,12,20H,3H2,1-2H3/t13-/m0/s1
InChIKeyZNDFQCDRTJMOOA-ZDUSSCGKSA-N
XLogP3.14
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.72
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]butan-2-ol?
The IUPAC name of (2S)-2-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]butan-2-ol (CID 130320956) is (2S)-2-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]butan-2-ol.
What is the SMILES notation for (2S)-2-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]butan-2-ol?
The canonical SMILES for (2S)-2-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]butan-2-ol is CC[C@](C)(O)c1cn(-c2ccc(Cl)c(OC(F)F)c2)nn1.
What is the InChIKey of (2S)-2-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]butan-2-ol?
The InChIKey is ZNDFQCDRTJMOOA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H14ClF2N3O2/c1-3-13(2,20)11-7-19(18-17-11)8-4-5-9(14)10(6-8)21-12(15)16/h4-7,12,20H,3H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-2-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]butan-2-ol?
(2S)-2-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]butan-2-ol has a molecular weight of 317.72 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]butan-2-ol is sourced from PubChem (CID 130320956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).