3-ethylsulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole

C11H12FN3S — CID 3087995

IUPAC3-ethylsulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole
SMILESCCSc1nnc(-c2ccccc2F)n1C
InChIInChI=1S/C11H12FN3S/c1-3-16-11-14-13-10(15(11)2)8-6-4-5-7-9(8)12/h4-7H,3H2,1-2H3
InChIKeyWMKIGWHSLMCKPM-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.73
Rot. Bonds3

About 3-ethylsulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole

3-ethylsulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole (PubChem CID 3087995) has the molecular formula C11H12FN3S and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-ethylsulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-ethylsulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole
PubChem CID3087995
Molecular FormulaC11H12FN3S
Molecular Weight237.30 g/mol
Exact Mass237.07
IUPAC Name3-ethylsulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole
SMILESCCSc1nnc(-c2ccccc2F)n1C
InChIInChI=1S/C11H12FN3S/c1-3-16-11-14-13-10(15(11)2)8-6-4-5-7-9(8)12/h4-7H,3H2,1-2H3
InChIKeyWMKIGWHSLMCKPM-UHFFFAOYSA-N
XLogP2.73
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Methyl-3-methylsulfonyl-5-phenyl-4H-1,2,4-triazole
CID 164013
1H-1,2,4-Triazole, 4-methyl-3-(methylthio)-5-phenyl-
CID 213226
5-phenyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazole
CID 2133314
4-Methyl-3-(trifluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2743787
Propan-2-yl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 4270681
3-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazole
CID 662988
3-(4-Chlorophenyl)-4-methyl-5-(methylthio)-4H-1,2,4-triazole
CID 3044469
N,N-dimethyl-5-(methylthio)-3-p-tolyl-1H-1,2,4-triazole-1-carboxamide
CID 11425872
N-methyl-2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 1154379
2-[[4-Cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2469975
3-[[5-(2-Fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 2561205
methyl {[4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetate
CID 3555245

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-ethylsulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole (CID 3087995) is 3-ethylsulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-ethylsulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-ethylsulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole is CCSc1nnc(-c2ccccc2F)n1C.
What is the InChIKey of 3-ethylsulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole?
The InChIKey is WMKIGWHSLMCKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3S/c1-3-16-11-14-13-10(15(11)2)8-6-4-5-7-9(8)12/h4-7H,3H2,1-2H3.
What are the key properties of 3-ethylsulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole?
3-ethylsulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole has a molecular weight of 237.30 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 3087995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).