1-(3,3-difluoro-2-methoxy-3-methylsulfanyl-2-phenylpropyl)-1,2,4-triazole

C13H15F2N3OS — CID 139796626

IUPAC1-(3,3-difluoro-2-methoxy-3-methylsulfanyl-2-phenylpropyl)-1,2,4-triazole
SMILESCOC(Cn1cncn1)(c1ccccc1)C(F)(F)SC
InChIInChI=1S/C13H15F2N3OS/c1-19-12(13(14,15)20-2,8-18-10-16-9-17-18)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3
InChIKeyRRHMJQYAWQNFBF-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.78
Rot. Bonds6

About 1-(3,3-difluoro-2-methoxy-3-methylsulfanyl-2-phenylpropyl)-1,2,4-triazole

1-(3,3-difluoro-2-methoxy-3-methylsulfanyl-2-phenylpropyl)-1,2,4-triazole (PubChem CID 139796626) has the molecular formula C13H15F2N3OS and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-(3,3-difluoro-2-methoxy-3-methylsulfanyl-2-phenylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(3,3-difluoro-2-methoxy-3-methylsulfanyl-2-phenylpropyl)-1,2,4-triazole
PubChem CID139796626
Molecular FormulaC13H15F2N3OS
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name1-(3,3-difluoro-2-methoxy-3-methylsulfanyl-2-phenylpropyl)-1,2,4-triazole
SMILESCOC(Cn1cncn1)(c1ccccc1)C(F)(F)SC
InChIInChI=1S/C13H15F2N3OS/c1-19-12(13(14,15)20-2,8-18-10-16-9-17-18)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3
InChIKeyRRHMJQYAWQNFBF-UHFFFAOYSA-N
XLogP2.78
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(3,3-difluoro-2-methoxy-3-methylsulfanyl-2-phenylpropyl)-1,2,4-triazole 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

1,1-dimethoxy-2-phenyl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 13491628
1-[2-methoxy-3-methyl-2-[4-(2-phenylethynyl)phenyl]butyl]-1,2,4-triazole
CID 13473702
3-methyl-3-methylsulfanyl-1-(1,2,4-triazol-1-yl)-2-[2-(trifluoromethyl)phenyl]butan-2-ol
CID 22645501
(1S)-1-phenyl-1-pyridin-4-yl-2-(1,2,4-triazol-1-yl)ethanol
CID 40634096
2-phenyl-1-(1,2,4-triazol-1-yl)hexan-2-ol
CID 13236903
1-fluoro-1,2-diphenyl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 150440123
1-[2-(2,4-difluorophenyl)-2-methoxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole
CID 90757078
2-methylsulfanyl-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 163456117
1-[2-(2-fluorophenyl)-2-(4-fluorophenyl)propyl]-1,2,4-triazole
CID 123171054
1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butane-2,3-diol
CID 15197548
dimethoxy-phenyl-[3-(1,2,4-triazol-1-yl)propyl]silane
CID 59630466
3-[(4-chlorophenyl)methoxyimino]-2-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54527494

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoro-2-methoxy-3-methylsulfanyl-2-phenylpropyl)-1,2,4-triazole?
The IUPAC name of 1-(3,3-difluoro-2-methoxy-3-methylsulfanyl-2-phenylpropyl)-1,2,4-triazole (CID 139796626) is 1-(3,3-difluoro-2-methoxy-3-methylsulfanyl-2-phenylpropyl)-1,2,4-triazole.
What is the SMILES notation for 1-(3,3-difluoro-2-methoxy-3-methylsulfanyl-2-phenylpropyl)-1,2,4-triazole?
The canonical SMILES for 1-(3,3-difluoro-2-methoxy-3-methylsulfanyl-2-phenylpropyl)-1,2,4-triazole is COC(Cn1cncn1)(c1ccccc1)C(F)(F)SC.
What is the InChIKey of 1-(3,3-difluoro-2-methoxy-3-methylsulfanyl-2-phenylpropyl)-1,2,4-triazole?
The InChIKey is RRHMJQYAWQNFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3OS/c1-19-12(13(14,15)20-2,8-18-10-16-9-17-18)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3.
What are the key properties of 1-(3,3-difluoro-2-methoxy-3-methylsulfanyl-2-phenylpropyl)-1,2,4-triazole?
1-(3,3-difluoro-2-methoxy-3-methylsulfanyl-2-phenylpropyl)-1,2,4-triazole has a molecular weight of 299.35 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoro-2-methoxy-3-methylsulfanyl-2-phenylpropyl)-1,2,4-triazole is sourced from PubChem (CID 139796626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).