2-(2,4-difluorophenyl)-3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol

C14H17F2N3OS — CID 139619155

IUPAC2-(2,4-difluorophenyl)-3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C)(CS)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C14H17F2N3OS/c1-13(2,7-21)14(20,6-19-9-17-8-18-19)11-4-3-10(15)5-12(11)16/h3-5,8-9,20-21H,6-7H2,1-2H3
InChIKeyAQHDRWMXUUZWHX-UHFFFAOYSA-N
MW313.37 g/mol
LogP2.40
Rot. Bonds5

About 2-(2,4-difluorophenyl)-3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol

2-(2,4-difluorophenyl)-3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 139619155) has the molecular formula C14H17F2N3OS and a molecular weight of 313.37 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID139619155
Molecular FormulaC14H17F2N3OS
Molecular Weight313.37 g/mol
Exact Mass313.11
IUPAC Name2-(2,4-difluorophenyl)-3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C)(CS)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C14H17F2N3OS/c1-13(2,7-21)14(20,6-19-9-17-8-18-19)11-4-3-10(15)5-12(11)16/h3-5,8-9,20-21H,6-7H2,1-2H3
InChIKeyAQHDRWMXUUZWHX-UHFFFAOYSA-N
XLogP2.40
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-difluorophenyl)-4,4,5,5,5-pentafluoro-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,3-diol
CID 23324898
1-tert-butylsulfanyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10594877
2-(2,4-difluorophenyl)-3-methyl-3-pyrimidin-4-yl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 18956517
2-(2,4-difluorophenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139619152
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
7-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylheptan-1-ol
CID 10549678
1-[2-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylethyl]pyrrole-2,5-dione
CID 10835983
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;methane
CID 159552172
3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1,2,4-triazol-1-yl)butanehydrazide
CID 19973099
2-(2,4-difluorophenyl)-1,1-difluoro-1-(4-methylphenyl)sulfanyl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10596945
(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-one
CID 141476977

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 139619155) is 2-(2,4-difluorophenyl)-3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(C)(CS)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is AQHDRWMXUUZWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3OS/c1-13(2,7-21)14(20,6-19-9-17-8-18-19)11-4-3-10(15)5-12(11)16/h3-5,8-9,20-21H,6-7H2,1-2H3.
What are the key properties of 2-(2,4-difluorophenyl)-3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
2-(2,4-difluorophenyl)-3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 313.37 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 139619155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).