3-[(2-fluorophenyl)sulfonylmethyl]-4,5-dimethyl-1,2,4-triazole

C11H12FN3O2S — CID 64714998

IUPAC3-[(2-fluorophenyl)sulfonylmethyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(CS(=O)(=O)c2ccccc2F)n1C
InChIInChI=1S/C11H12FN3O2S/c1-8-13-14-11(15(8)2)7-18(16,17)10-6-4-3-5-9(10)12/h3-6H,7H2,1-2H3
InChIKeyHTYRWBVRUDFUCP-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.24
Rot. Bonds3

About 3-[(2-fluorophenyl)sulfonylmethyl]-4,5-dimethyl-1,2,4-triazole

3-[(2-fluorophenyl)sulfonylmethyl]-4,5-dimethyl-1,2,4-triazole (PubChem CID 64714998) has the molecular formula C11H12FN3O2S and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)sulfonylmethyl]-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-fluorophenyl)sulfonylmethyl]-4,5-dimethyl-1,2,4-triazole
PubChem CID64714998
Molecular FormulaC11H12FN3O2S
Molecular Weight269.30 g/mol
Exact Mass269.06
IUPAC Name3-[(2-fluorophenyl)sulfonylmethyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(CS(=O)(=O)c2ccccc2F)n1C
InChIInChI=1S/C11H12FN3O2S/c1-8-13-14-11(15(8)2)7-18(16,17)10-6-4-3-5-9(10)12/h3-6H,7H2,1-2H3
InChIKeyHTYRWBVRUDFUCP-UHFFFAOYSA-N
XLogP1.24
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)sulfonylmethyl]-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-[(2-fluorophenyl)sulfonylmethyl]-4,5-dimethyl-1,2,4-triazole (CID 64714998) is 3-[(2-fluorophenyl)sulfonylmethyl]-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-fluorophenyl)sulfonylmethyl]-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-fluorophenyl)sulfonylmethyl]-4,5-dimethyl-1,2,4-triazole is Cc1nnc(CS(=O)(=O)c2ccccc2F)n1C.
What is the InChIKey of 3-[(2-fluorophenyl)sulfonylmethyl]-4,5-dimethyl-1,2,4-triazole?
The InChIKey is HTYRWBVRUDFUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O2S/c1-8-13-14-11(15(8)2)7-18(16,17)10-6-4-3-5-9(10)12/h3-6H,7H2,1-2H3.
What are the key properties of 3-[(2-fluorophenyl)sulfonylmethyl]-4,5-dimethyl-1,2,4-triazole?
3-[(2-fluorophenyl)sulfonylmethyl]-4,5-dimethyl-1,2,4-triazole has a molecular weight of 269.30 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)sulfonylmethyl]-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 64714998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).