4-[[2-(2-fluoroethyl)imidazol-1-yl]methyl]-1-(3-methylsulfonylphenyl)triazole

C15H16FN5O2S — CID 118870126

IUPAC4-[[2-(2-fluoroethyl)imidazol-1-yl]methyl]-1-(3-methylsulfonylphenyl)triazole
SMILESCS(=O)(=O)c1cccc(-n2cc(Cn3ccnc3CCF)nn2)c1
InChIInChI=1S/C15H16FN5O2S/c1-24(22,23)14-4-2-3-13(9-14)21-11-12(18-19-21)10-20-8-7-17-15(20)5-6-16/h2-4,7-9,11H,5-6,10H2,1H3
InChIKeyKLOSGRVATVPBIQ-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.43
Rot. Bonds6

About 4-[[2-(2-fluoroethyl)imidazol-1-yl]methyl]-1-(3-methylsulfonylphenyl)triazole

4-[[2-(2-fluoroethyl)imidazol-1-yl]methyl]-1-(3-methylsulfonylphenyl)triazole (PubChem CID 118870126) has the molecular formula C15H16FN5O2S and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-[[2-(2-fluoroethyl)imidazol-1-yl]methyl]-1-(3-methylsulfonylphenyl)triazole.

Molecular Properties

Compound Name4-[[2-(2-fluoroethyl)imidazol-1-yl]methyl]-1-(3-methylsulfonylphenyl)triazole
PubChem CID118870126
Molecular FormulaC15H16FN5O2S
Molecular Weight349.39 g/mol
Exact Mass349.10
IUPAC Name4-[[2-(2-fluoroethyl)imidazol-1-yl]methyl]-1-(3-methylsulfonylphenyl)triazole
SMILESCS(=O)(=O)c1cccc(-n2cc(Cn3ccnc3CCF)nn2)c1
InChIInChI=1S/C15H16FN5O2S/c1-24(22,23)14-4-2-3-13(9-14)21-11-12(18-19-21)10-20-8-7-17-15(20)5-6-16/h2-4,7-9,11H,5-6,10H2,1H3
InChIKeyKLOSGRVATVPBIQ-UHFFFAOYSA-N
XLogP1.43
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-fluoroethyl)imidazol-1-yl]methyl]-1-(3-methylsulfonylphenyl)triazole?
The IUPAC name of 4-[[2-(2-fluoroethyl)imidazol-1-yl]methyl]-1-(3-methylsulfonylphenyl)triazole (CID 118870126) is 4-[[2-(2-fluoroethyl)imidazol-1-yl]methyl]-1-(3-methylsulfonylphenyl)triazole.
What is the SMILES notation for 4-[[2-(2-fluoroethyl)imidazol-1-yl]methyl]-1-(3-methylsulfonylphenyl)triazole?
The canonical SMILES for 4-[[2-(2-fluoroethyl)imidazol-1-yl]methyl]-1-(3-methylsulfonylphenyl)triazole is CS(=O)(=O)c1cccc(-n2cc(Cn3ccnc3CCF)nn2)c1.
What is the InChIKey of 4-[[2-(2-fluoroethyl)imidazol-1-yl]methyl]-1-(3-methylsulfonylphenyl)triazole?
The InChIKey is KLOSGRVATVPBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5O2S/c1-24(22,23)14-4-2-3-13(9-14)21-11-12(18-19-21)10-20-8-7-17-15(20)5-6-16/h2-4,7-9,11H,5-6,10H2,1H3.
What are the key properties of 4-[[2-(2-fluoroethyl)imidazol-1-yl]methyl]-1-(3-methylsulfonylphenyl)triazole?
4-[[2-(2-fluoroethyl)imidazol-1-yl]methyl]-1-(3-methylsulfonylphenyl)triazole has a molecular weight of 349.39 g/mol, XLogP of 1.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-fluoroethyl)imidazol-1-yl]methyl]-1-(3-methylsulfonylphenyl)triazole is sourced from PubChem (CID 118870126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).