4-(5-fluoro-2-methoxyphenyl)-1-[(1R,2R)-2-methylsulfonylcyclopentyl]triazole

C15H18FN3O3S — CID 167744354

IUPAC4-(5-fluoro-2-methoxyphenyl)-1-[(1R,2R)-2-methylsulfonylcyclopentyl]triazole
SMILESCOc1ccc(F)cc1-c1cn([C@@H]2CCC[C@H]2S(C)(=O)=O)nn1
InChIInChI=1S/C15H18FN3O3S/c1-22-14-7-6-10(16)8-11(14)12-9-19(18-17-12)13-4-3-5-15(13)23(2,20)21/h6-9,13,15H,3-5H2,1-2H3/t13-,15-/m1/s1
InChIKeyDPAXDMXBMQPKQW-UKRRQHHQSA-N
MW339.39 g/mol
LogP2.23
Rot. Bonds4

About 4-(5-fluoro-2-methoxyphenyl)-1-[(1R,2R)-2-methylsulfonylcyclopentyl]triazole

4-(5-fluoro-2-methoxyphenyl)-1-[(1R,2R)-2-methylsulfonylcyclopentyl]triazole (PubChem CID 167744354) has the molecular formula C15H18FN3O3S and a molecular weight of 339.39 g/mol. Its IUPAC name is 4-(5-fluoro-2-methoxyphenyl)-1-[(1R,2R)-2-methylsulfonylcyclopentyl]triazole.

Molecular Properties

Compound Name4-(5-fluoro-2-methoxyphenyl)-1-[(1R,2R)-2-methylsulfonylcyclopentyl]triazole
PubChem CID167744354
Molecular FormulaC15H18FN3O3S
Molecular Weight339.39 g/mol
Exact Mass339.11
IUPAC Name4-(5-fluoro-2-methoxyphenyl)-1-[(1R,2R)-2-methylsulfonylcyclopentyl]triazole
SMILESCOc1ccc(F)cc1-c1cn([C@@H]2CCC[C@H]2S(C)(=O)=O)nn1
InChIInChI=1S/C15H18FN3O3S/c1-22-14-7-6-10(16)8-11(14)12-9-19(18-17-12)13-4-3-5-15(13)23(2,20)21/h6-9,13,15H,3-5H2,1-2H3/t13-,15-/m1/s1
InChIKeyDPAXDMXBMQPKQW-UKRRQHHQSA-N
XLogP2.23
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-1-[(1R,2R)-2-methylsulfonylcyclopentyl]triazole?
The IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-1-[(1R,2R)-2-methylsulfonylcyclopentyl]triazole (CID 167744354) is 4-(5-fluoro-2-methoxyphenyl)-1-[(1R,2R)-2-methylsulfonylcyclopentyl]triazole.
What is the SMILES notation for 4-(5-fluoro-2-methoxyphenyl)-1-[(1R,2R)-2-methylsulfonylcyclopentyl]triazole?
The canonical SMILES for 4-(5-fluoro-2-methoxyphenyl)-1-[(1R,2R)-2-methylsulfonylcyclopentyl]triazole is COc1ccc(F)cc1-c1cn([C@@H]2CCC[C@H]2S(C)(=O)=O)nn1.
What is the InChIKey of 4-(5-fluoro-2-methoxyphenyl)-1-[(1R,2R)-2-methylsulfonylcyclopentyl]triazole?
The InChIKey is DPAXDMXBMQPKQW-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H18FN3O3S/c1-22-14-7-6-10(16)8-11(14)12-9-19(18-17-12)13-4-3-5-15(13)23(2,20)21/h6-9,13,15H,3-5H2,1-2H3/t13-,15-/m1/s1.
What are the key properties of 4-(5-fluoro-2-methoxyphenyl)-1-[(1R,2R)-2-methylsulfonylcyclopentyl]triazole?
4-(5-fluoro-2-methoxyphenyl)-1-[(1R,2R)-2-methylsulfonylcyclopentyl]triazole has a molecular weight of 339.39 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-methoxyphenyl)-1-[(1R,2R)-2-methylsulfonylcyclopentyl]triazole is sourced from PubChem (CID 167744354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).