1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)-3-methylsulfonyl-1,2,4-triazole

C17H16FN3O3S — CID 5302105

IUPAC1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)-3-methylsulfonyl-1,2,4-triazole
SMILESCOc1ccccc1-c1nc(S(C)(=O)=O)nn1Cc1ccccc1F
InChIInChI=1S/C17H16FN3O3S/c1-24-15-10-6-4-8-13(15)16-19-17(25(2,22)23)20-21(16)11-12-7-3-5-9-14(12)18/h3-10H,11H2,1-2H3
InChIKeyUUUQNAFBJDAXIW-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.54
Rot. Bonds5

About 1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)-3-methylsulfonyl-1,2,4-triazole

1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)-3-methylsulfonyl-1,2,4-triazole (PubChem CID 5302105) has the molecular formula C17H16FN3O3S and a molecular weight of 361.40 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)-3-methylsulfonyl-1,2,4-triazole.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)-3-methylsulfonyl-1,2,4-triazole
PubChem CID5302105
Molecular FormulaC17H16FN3O3S
Molecular Weight361.40 g/mol
Exact Mass361.09
IUPAC Name1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)-3-methylsulfonyl-1,2,4-triazole
SMILESCOc1ccccc1-c1nc(S(C)(=O)=O)nn1Cc1ccccc1F
InChIInChI=1S/C17H16FN3O3S/c1-24-15-10-6-4-8-13(15)16-19-17(25(2,22)23)20-21(16)11-12-7-3-5-9-14(12)18/h3-10H,11H2,1-2H3
InChIKeyUUUQNAFBJDAXIW-UHFFFAOYSA-N
XLogP2.54
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(benzylthio)-3-(4-methoxyphenyl)-1-(methylsulfonyl)-1H-1,2,4-triazole
CID 1288384
4-benzyl-3-[(4-methoxybenzyl)thio]-5-phenyl-4H-1,2,4-triazole
CID 1327826
Methyl 2-[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-YL]phenyl ether
CID 1435196
3,6-bis(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 17757112
N-[(E)-(2,3-dimethoxyphenyl)methylidene]-3-(methylsulfanyl)-5-phenyl-4H-1,2,4-triazol-4-amine
CID 6860172
(E)-1-(4-methoxy-3-methylphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine
CID 9563686
N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpropan-1-amine;hydrochloride
CID 155516236
N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-N-methyl-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride
CID 155539557
N-ethyl-N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride
CID 155568786
1-{[4-ethyl-5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-3,3-dimethylbutan-2-one
CID 665334
Methylethyl 2-[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-ylthio]acetate
CID 865719
6-(4-fluorophenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 934327

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)-3-methylsulfonyl-1,2,4-triazole?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)-3-methylsulfonyl-1,2,4-triazole (CID 5302105) is 1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)-3-methylsulfonyl-1,2,4-triazole.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)-3-methylsulfonyl-1,2,4-triazole?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)-3-methylsulfonyl-1,2,4-triazole is COc1ccccc1-c1nc(S(C)(=O)=O)nn1Cc1ccccc1F.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)-3-methylsulfonyl-1,2,4-triazole?
The InChIKey is UUUQNAFBJDAXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3S/c1-24-15-10-6-4-8-13(15)16-19-17(25(2,22)23)20-21(16)11-12-7-3-5-9-14(12)18/h3-10H,11H2,1-2H3.
What are the key properties of 1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)-3-methylsulfonyl-1,2,4-triazole?
1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)-3-methylsulfonyl-1,2,4-triazole has a molecular weight of 361.40 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)-3-methylsulfonyl-1,2,4-triazole is sourced from PubChem (CID 5302105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).