2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylsulfonylphenyl)ethanol

C14H17N3O3S2 — CID 78847580

IUPAC2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylsulfonylphenyl)ethanol
SMILESCS(=O)(=O)c1ccc(C(O)CSc2n[nH]c(C3CC3)n2)cc1
InChIInChI=1S/C14H17N3O3S2/c1-22(19,20)11-6-4-9(5-7-11)12(18)8-21-14-15-13(16-17-14)10-2-3-10/h4-7,10,12,18H,2-3,8H2,1H3,(H,15,16,17)
InChIKeyXLNDWACBNPRUFZ-UHFFFAOYSA-N
MW339.44 g/mol
LogP1.91
Rot. Bonds6

About 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylsulfonylphenyl)ethanol

2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylsulfonylphenyl)ethanol (PubChem CID 78847580) has the molecular formula C14H17N3O3S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylsulfonylphenyl)ethanol.

Molecular Properties

Compound Name2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylsulfonylphenyl)ethanol
PubChem CID78847580
Molecular FormulaC14H17N3O3S2
Molecular Weight339.44 g/mol
Exact Mass339.07
IUPAC Name2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylsulfonylphenyl)ethanol
SMILESCS(=O)(=O)c1ccc(C(O)CSc2n[nH]c(C3CC3)n2)cc1
InChIInChI=1S/C14H17N3O3S2/c1-22(19,20)11-6-4-9(5-7-11)12(18)8-21-14-15-13(16-17-14)10-2-3-10/h4-7,10,12,18H,2-3,8H2,1H3,(H,15,16,17)
InChIKeyXLNDWACBNPRUFZ-UHFFFAOYSA-N
XLogP1.91
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chlorophenyl)sulfanyl-1-(4-methylsulfonylphenyl)ethanol
CID 110885157
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 18277759
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 16587058
N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24591801
2-(3,4-dimethylphenyl)sulfanyl-1-(4-methylsulfonylphenyl)ethanol
CID 110885160
2-bromo-1-(4-methylsulfonylphenyl)ethanol
CID 13337385
cyclopentyl-(4-methylsulfonylphenyl)methanol
CID 115840633
3-but-2-ynylsulfanyl-5-cyclopropyl-1H-1,2,4-triazole
CID 130660203
2-[bis(cyclopropylmethyl)amino]-1-(4-methylsulfonylphenyl)ethanol
CID 111382017
2-(cyclobutylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 62414957
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 18158318
N-[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-N-methylaniline
CID 71970020

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylsulfonylphenyl)ethanol?
The IUPAC name of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylsulfonylphenyl)ethanol (CID 78847580) is 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylsulfonylphenyl)ethanol.
What is the SMILES notation for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylsulfonylphenyl)ethanol?
The canonical SMILES for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylsulfonylphenyl)ethanol is CS(=O)(=O)c1ccc(C(O)CSc2n[nH]c(C3CC3)n2)cc1.
What is the InChIKey of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylsulfonylphenyl)ethanol?
The InChIKey is XLNDWACBNPRUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S2/c1-22(19,20)11-6-4-9(5-7-11)12(18)8-21-14-15-13(16-17-14)10-2-3-10/h4-7,10,12,18H,2-3,8H2,1H3,(H,15,16,17).
What are the key properties of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylsulfonylphenyl)ethanol?
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylsulfonylphenyl)ethanol has a molecular weight of 339.44 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylsulfonylphenyl)ethanol is sourced from PubChem (CID 78847580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).