4-(2-fluorophenyl)-3-(2-methylpropylsulfonyl)-1,2,4-triazole

C12H14FN3O2S — CID 167944358

IUPAC4-(2-fluorophenyl)-3-(2-methylpropylsulfonyl)-1,2,4-triazole
SMILESCC(C)CS(=O)(=O)c1nncn1-c1ccccc1F
InChIInChI=1S/C12H14FN3O2S/c1-9(2)7-19(17,18)12-15-14-8-16(12)11-6-4-3-5-10(11)13/h3-6,8-9H,7H2,1-2H3
InChIKeyWMQPJKMSDNKWSI-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.84
Rot. Bonds4

About 4-(2-fluorophenyl)-3-(2-methylpropylsulfonyl)-1,2,4-triazole

4-(2-fluorophenyl)-3-(2-methylpropylsulfonyl)-1,2,4-triazole (PubChem CID 167944358) has the molecular formula C12H14FN3O2S and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-3-(2-methylpropylsulfonyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-fluorophenyl)-3-(2-methylpropylsulfonyl)-1,2,4-triazole
PubChem CID167944358
Molecular FormulaC12H14FN3O2S
Molecular Weight283.33 g/mol
Exact Mass283.08
IUPAC Name4-(2-fluorophenyl)-3-(2-methylpropylsulfonyl)-1,2,4-triazole
SMILESCC(C)CS(=O)(=O)c1nncn1-c1ccccc1F
InChIInChI=1S/C12H14FN3O2S/c1-9(2)7-19(17,18)12-15-14-8-16(12)11-6-4-3-5-10(11)13/h3-6,8-9H,7H2,1-2H3
InChIKeyWMQPJKMSDNKWSI-UHFFFAOYSA-N
XLogP1.84
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-3-(2-methylpropylsulfonyl)-1,2,4-triazole?
The IUPAC name of 4-(2-fluorophenyl)-3-(2-methylpropylsulfonyl)-1,2,4-triazole (CID 167944358) is 4-(2-fluorophenyl)-3-(2-methylpropylsulfonyl)-1,2,4-triazole.
What is the SMILES notation for 4-(2-fluorophenyl)-3-(2-methylpropylsulfonyl)-1,2,4-triazole?
The canonical SMILES for 4-(2-fluorophenyl)-3-(2-methylpropylsulfonyl)-1,2,4-triazole is CC(C)CS(=O)(=O)c1nncn1-c1ccccc1F.
What is the InChIKey of 4-(2-fluorophenyl)-3-(2-methylpropylsulfonyl)-1,2,4-triazole?
The InChIKey is WMQPJKMSDNKWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2S/c1-9(2)7-19(17,18)12-15-14-8-16(12)11-6-4-3-5-10(11)13/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 4-(2-fluorophenyl)-3-(2-methylpropylsulfonyl)-1,2,4-triazole?
4-(2-fluorophenyl)-3-(2-methylpropylsulfonyl)-1,2,4-triazole has a molecular weight of 283.33 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-3-(2-methylpropylsulfonyl)-1,2,4-triazole is sourced from PubChem (CID 167944358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).