1-(2,4-difluorophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanol

C14H15F2N3OS — CID 110897566

IUPAC1-(2,4-difluorophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
SMILESC=CCn1c(C)nnc1SCC(O)c1ccc(F)cc1F
InChIInChI=1S/C14H15F2N3OS/c1-3-6-19-9(2)17-18-14(19)21-8-13(20)11-5-4-10(15)7-12(11)16/h3-5,7,13,20H,1,6,8H2,2H3
InChIKeyAOEMIEHOZUSANC-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.88
Rot. Bonds6

About 1-(2,4-difluorophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanol

1-(2,4-difluorophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanol (PubChem CID 110897566) has the molecular formula C14H15F2N3OS and a molecular weight of 311.36 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanol.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
PubChem CID110897566
Molecular FormulaC14H15F2N3OS
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name1-(2,4-difluorophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
SMILESC=CCn1c(C)nnc1SCC(O)c1ccc(F)cc1F
InChIInChI=1S/C14H15F2N3OS/c1-3-6-19-9(2)17-18-14(19)21-8-13(20)11-5-4-10(15)7-12(11)16/h3-5,7,13,20H,1,6,8H2,2H3
InChIKeyAOEMIEHOZUSANC-UHFFFAOYSA-N
XLogP2.88
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(2,4-difluorophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluoro-2-methylphenyl)ethanol
CID 111629920
3-[1-(2,5-difluorophenyl)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 60541194
2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-difluorophenyl)ethanol
CID 112839926
3-methyl-5-(2-methylpropylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 17136406
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7168713
1-(2,4-difluorophenyl)but-3-en-1-ol
CID 18924035
3-[(5-bromo-2-fluorophenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 60593744
(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7420900
1-(4-fluoro-2-methylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 111629902
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanol
CID 111476260
N-(2,6-difluorophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7420923
N-(2,4-difluorophenyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19717259

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The IUPAC name of 1-(2,4-difluorophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanol (CID 110897566) is 1-(2,4-difluorophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanol.
What is the SMILES notation for 1-(2,4-difluorophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The canonical SMILES for 1-(2,4-difluorophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanol is C=CCn1c(C)nnc1SCC(O)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The InChIKey is AOEMIEHOZUSANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3OS/c1-3-6-19-9(2)17-18-14(19)21-8-13(20)11-5-4-10(15)7-12(11)16/h3-5,7,13,20H,1,6,8H2,2H3.
What are the key properties of 1-(2,4-difluorophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
1-(2,4-difluorophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanol has a molecular weight of 311.36 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanol is sourced from PubChem (CID 110897566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).