5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1H-1,2,4-triazole

C9H7ClFN3O2S — CID 1487597

IUPAC5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1H-1,2,4-triazole
SMILESO=S(=O)(Cc1c(F)cccc1Cl)c1ncn[nH]1
InChIInChI=1S/C9H7ClFN3O2S/c10-7-2-1-3-8(11)6(7)4-17(15,16)9-12-5-13-14-9/h1-3,5H,4H2,(H,12,13,14)
InChIKeyCUTDWSZZFNSWOR-UHFFFAOYSA-N
MW275.69 g/mol
LogP1.57
Rot. Bonds3

About 5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1H-1,2,4-triazole

5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1H-1,2,4-triazole (PubChem CID 1487597) has the molecular formula C9H7ClFN3O2S and a molecular weight of 275.69 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1H-1,2,4-triazole
PubChem CID1487597
Molecular FormulaC9H7ClFN3O2S
Molecular Weight275.69 g/mol
Exact Mass274.99
IUPAC Name5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1H-1,2,4-triazole
SMILESO=S(=O)(Cc1c(F)cccc1Cl)c1ncn[nH]1
InChIInChI=1S/C9H7ClFN3O2S/c10-7-2-1-3-8(11)6(7)4-17(15,16)9-12-5-13-14-9/h1-3,5H,4H2,(H,12,13,14)
InChIKeyCUTDWSZZFNSWOR-UHFFFAOYSA-N
XLogP1.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.69
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-Chlorobenzyl)Thio]-1H-1,2,4-Triazole
CID 719011
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 728266
3-[(2-chlorobenzyl)sulfonyl]-1H-1,2,4-triazole
CID 941704
3-{[3-(trifluoromethyl)benzyl]sulfonyl}-1H-1,2,4-triazole
CID 1487593
3-[(4-methylbenzyl)sulfonyl]-1H-1,2,4-triazole
CID 2063879
5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazole
CID 665060
Stk727735
CID 685364
3-(benzylsulfonyl)-1H-1,2,4-triazole
CID 12917976
5-(2-Chloro-benzylsulfanyl)-1H-[1,2,4]triazole
CID 706537
3-((3-Methylbenzyl)sulfonyl)-1H-1,2,4-triazole
CID 735525
3-[(2-chloro-6-fluorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine
CID 732059
1H-1,2,4-Triazole, 5-[(phenylmethyl)sulfinyl]-
CID 44267296

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1H-1,2,4-triazole (CID 1487597) is 5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1H-1,2,4-triazole is O=S(=O)(Cc1c(F)cccc1Cl)c1ncn[nH]1.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1H-1,2,4-triazole?
The InChIKey is CUTDWSZZFNSWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN3O2S/c10-7-2-1-3-8(11)6(7)4-17(15,16)9-12-5-13-14-9/h1-3,5H,4H2,(H,12,13,14).
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1H-1,2,4-triazole?
5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1H-1,2,4-triazole has a molecular weight of 275.69 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1H-1,2,4-triazole is sourced from PubChem (CID 1487597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).