5-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-1H-1,2,4-triazole

C9H5ClF3N3O2S — CID 14879420

IUPAC5-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-1H-1,2,4-triazole
SMILESO=S(=O)(c1ncn[nH]1)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C9H5ClF3N3O2S/c10-6-3-5(9(11,12)13)1-2-7(6)19(17,18)8-14-4-15-16-8/h1-4H,(H,14,15,16)
InChIKeyXNFHOSJTUKUYKC-UHFFFAOYSA-N
MW311.67 g/mol
LogP2.31
Rot. Bonds2

About 5-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-1H-1,2,4-triazole

5-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-1H-1,2,4-triazole (PubChem CID 14879420) has the molecular formula C9H5ClF3N3O2S and a molecular weight of 311.67 g/mol. Its IUPAC name is 5-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-1H-1,2,4-triazole
PubChem CID14879420
Molecular FormulaC9H5ClF3N3O2S
Molecular Weight311.67 g/mol
Exact Mass310.97
IUPAC Name5-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-1H-1,2,4-triazole
SMILESO=S(=O)(c1ncn[nH]1)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C9H5ClF3N3O2S/c10-6-3-5(9(11,12)13)1-2-7(6)19(17,18)8-14-4-15-16-8/h1-4H,(H,14,15,16)
InChIKeyXNFHOSJTUKUYKC-UHFFFAOYSA-N
XLogP2.31
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.67
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-1H-1,2,4-triazole?
The IUPAC name of 5-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-1H-1,2,4-triazole (CID 14879420) is 5-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-1H-1,2,4-triazole?
The canonical SMILES for 5-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-1H-1,2,4-triazole is O=S(=O)(c1ncn[nH]1)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 5-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-1H-1,2,4-triazole?
The InChIKey is XNFHOSJTUKUYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3N3O2S/c10-6-3-5(9(11,12)13)1-2-7(6)19(17,18)8-14-4-15-16-8/h1-4H,(H,14,15,16).
What are the key properties of 5-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-1H-1,2,4-triazole?
5-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-1H-1,2,4-triazole has a molecular weight of 311.67 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-1H-1,2,4-triazole is sourced from PubChem (CID 14879420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).