4-propyl-3-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,2,4-triazole

C13H14F3N3O2S — CID 146143492

IUPAC4-propyl-3-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,2,4-triazole
SMILESCCCn1cnnc1S(=O)(=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C13H14F3N3O2S/c1-2-7-19-9-17-18-12(19)22(20,21)8-10-5-3-4-6-11(10)13(14,15)16/h3-6,9H,2,7-8H2,1H3
InChIKeyCLIXGIVLXFVDRV-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.68
Rot. Bonds5

About 4-propyl-3-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,2,4-triazole

4-propyl-3-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,2,4-triazole (PubChem CID 146143492) has the molecular formula C13H14F3N3O2S and a molecular weight of 333.34 g/mol. Its IUPAC name is 4-propyl-3-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-propyl-3-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,2,4-triazole
PubChem CID146143492
Molecular FormulaC13H14F3N3O2S
Molecular Weight333.34 g/mol
Exact Mass333.08
IUPAC Name4-propyl-3-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,2,4-triazole
SMILESCCCn1cnnc1S(=O)(=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C13H14F3N3O2S/c1-2-7-19-9-17-18-12(19)22(20,21)8-10-5-3-4-6-11(10)13(14,15)16/h3-6,9H,2,7-8H2,1H3
InChIKeyCLIXGIVLXFVDRV-UHFFFAOYSA-N
XLogP2.68
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-3-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,2,4-triazole?
The IUPAC name of 4-propyl-3-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,2,4-triazole (CID 146143492) is 4-propyl-3-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,2,4-triazole.
What is the SMILES notation for 4-propyl-3-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,2,4-triazole?
The canonical SMILES for 4-propyl-3-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,2,4-triazole is CCCn1cnnc1S(=O)(=O)Cc1ccccc1C(F)(F)F.
What is the InChIKey of 4-propyl-3-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,2,4-triazole?
The InChIKey is CLIXGIVLXFVDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2S/c1-2-7-19-9-17-18-12(19)22(20,21)8-10-5-3-4-6-11(10)13(14,15)16/h3-6,9H,2,7-8H2,1H3.
What are the key properties of 4-propyl-3-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,2,4-triazole?
4-propyl-3-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,2,4-triazole has a molecular weight of 333.34 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-3-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,2,4-triazole is sourced from PubChem (CID 146143492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).