2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanol

C18H18FN3OS — CID 110885129

IUPAC2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanol
SMILESCc1ccc(-n2cnnc2SCC(O)c2ccccc2F)c(C)c1
InChIInChI=1S/C18H18FN3OS/c1-12-7-8-16(13(2)9-12)22-11-20-21-18(22)24-10-17(23)14-5-3-4-6-15(14)19/h3-9,11,17,23H,10H2,1-2H3
InChIKeyZNQOPOUZUFHGDV-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.85
Rot. Bonds5

About 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanol

2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanol (PubChem CID 110885129) has the molecular formula C18H18FN3OS and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanol
PubChem CID110885129
Molecular FormulaC18H18FN3OS
Molecular Weight343.43 g/mol
Exact Mass343.12
IUPAC Name2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanol
SMILESCc1ccc(-n2cnnc2SCC(O)c2ccccc2F)c(C)c1
InChIInChI=1S/C18H18FN3OS/c1-12-7-8-16(13(2)9-12)22-11-20-21-18(22)24-10-17(23)14-5-3-4-6-15(14)19/h3-9,11,17,23H,10H2,1-2H3
InChIKeyZNQOPOUZUFHGDV-UHFFFAOYSA-N
XLogP3.85
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,4-dimethylphenyl)-3-ethylsulfanyl-1,2,4-triazole
CID 78765150
4-(2,4-dimethylphenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 31971974
4-(2,4-dimethylphenyl)-3-propan-2-ylsulfanyl-1,2,4-triazole
CID 47096118
4-(2,4-dimethylphenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazole
CID 18146636
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 40583843
1-[4-[3-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
CID 51223250
1-(2,4-dimethylphenyl)-2-(2-fluorophenyl)sulfanylethanol
CID 66052290
N-(2,6-dimethylphenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40583799
1-(2-fluorophenyl)-2-(2-methylphenyl)sulfanylethanol
CID 61228127
(1R)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(2-fluorophenyl)ethanol
CID 38659451
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 40583670
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 31679937

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanol?
The IUPAC name of 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanol (CID 110885129) is 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanol.
What is the SMILES notation for 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanol?
The canonical SMILES for 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanol is Cc1ccc(-n2cnnc2SCC(O)c2ccccc2F)c(C)c1.
What is the InChIKey of 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanol?
The InChIKey is ZNQOPOUZUFHGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3OS/c1-12-7-8-16(13(2)9-12)22-11-20-21-18(22)24-10-17(23)14-5-3-4-6-15(14)19/h3-9,11,17,23H,10H2,1-2H3.
What are the key properties of 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanol?
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanol has a molecular weight of 343.43 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanol is sourced from PubChem (CID 110885129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).