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

C13H15F2N3O3S — CID 19813752

IUPAC2-[(2,4-difluorophenyl)methylsulfonyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCCC(O)(Cn1cncn1)S(=O)(=O)Cc1ccc(F)cc1F
InChIInChI=1S/C13H15F2N3O3S/c1-2-13(19,7-18-9-16-8-17-18)22(20,21)6-10-3-4-11(14)5-12(10)15/h3-5,8-9,19H,2,6-7H2,1H3
InChIKeyDXGHIWBGZQICNL-UHFFFAOYSA-N
MW331.34 g/mol
LogP1.27
Rot. Bonds6

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

2-[(2,4-difluorophenyl)methylsulfonyl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 19813752) has the molecular formula C13H15F2N3O3S and a molecular weight of 331.34 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methylsulfonyl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methylsulfonyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID19813752
Molecular FormulaC13H15F2N3O3S
Molecular Weight331.34 g/mol
Exact Mass331.08
IUPAC Name2-[(2,4-difluorophenyl)methylsulfonyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCCC(O)(Cn1cncn1)S(=O)(=O)Cc1ccc(F)cc1F
InChIInChI=1S/C13H15F2N3O3S/c1-2-13(19,7-18-9-16-8-17-18)22(20,21)6-10-3-4-11(14)5-12(10)15/h3-5,8-9,19H,2,6-7H2,1H3
InChIKeyDXGHIWBGZQICNL-UHFFFAOYSA-N
XLogP1.27
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(2,4-difluorophenyl)-3-ethylsulfonyl-3,3-difluoro-2-methylpropyl]-1,2,4-triazole
CID 71188915
(2R,3R)-2-(2,4-difluorophenyl)-3-(methylsulfonimidoyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25046791
(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-one
CID 141476977
1-benzylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10717458
1-[2-(2,4-difluorophenyl)ethyl]-1,2,4-triazole
CID 70517867
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
1-[2-(2,4-difluorophenyl)-2-methoxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole
CID 90757078
ethyl 5-(2,4-difluorophenyl)-4,4-difluoro-3,5-dihydroxy-2,2,3-trimethyl-6-(1,2,4-triazol-1-yl)hexanoate
CID 139793211
N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-methylmethanesulfonamide
CID 54574511
1-(4-amino-1,2,4-triazol-4-ium-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonate
CID 11133512

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methylsulfonyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 2-[(2,4-difluorophenyl)methylsulfonyl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 19813752) is 2-[(2,4-difluorophenyl)methylsulfonyl]-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methylsulfonyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 2-[(2,4-difluorophenyl)methylsulfonyl]-1-(1,2,4-triazol-1-yl)butan-2-ol is CCC(O)(Cn1cncn1)S(=O)(=O)Cc1ccc(F)cc1F.
What is the InChIKey of 2-[(2,4-difluorophenyl)methylsulfonyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is DXGHIWBGZQICNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O3S/c1-2-13(19,7-18-9-16-8-17-18)22(20,21)6-10-3-4-11(14)5-12(10)15/h3-5,8-9,19H,2,6-7H2,1H3.
What are the key properties of 2-[(2,4-difluorophenyl)methylsulfonyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
2-[(2,4-difluorophenyl)methylsulfonyl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 331.34 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methylsulfonyl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 19813752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).