5-[(2-chlorophenyl)methylsulfonyl]-1H-1,2,4-triazole

C9H8ClN3O2S — CID 941704

IUPAC5-[(2-chlorophenyl)methylsulfonyl]-1H-1,2,4-triazole
SMILESO=S(=O)(Cc1ccccc1Cl)c1ncn[nH]1
InChIInChI=1S/C9H8ClN3O2S/c10-8-4-2-1-3-7(8)5-16(14,15)9-11-6-12-13-9/h1-4,6H,5H2,(H,11,12,13)
InChIKeyRUPRBJWYXHBQBY-UHFFFAOYSA-N
MW257.70 g/mol
LogP1.43
Rot. Bonds3

About 5-[(2-chlorophenyl)methylsulfonyl]-1H-1,2,4-triazole

5-[(2-chlorophenyl)methylsulfonyl]-1H-1,2,4-triazole (PubChem CID 941704) has the molecular formula C9H8ClN3O2S and a molecular weight of 257.70 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methylsulfonyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methylsulfonyl]-1H-1,2,4-triazole
PubChem CID941704
Molecular FormulaC9H8ClN3O2S
Molecular Weight257.70 g/mol
Exact Mass257.00
IUPAC Name5-[(2-chlorophenyl)methylsulfonyl]-1H-1,2,4-triazole
SMILESO=S(=O)(Cc1ccccc1Cl)c1ncn[nH]1
InChIInChI=1S/C9H8ClN3O2S/c10-8-4-2-1-3-7(8)5-16(14,15)9-11-6-12-13-9/h1-4,6H,5H2,(H,11,12,13)
InChIKeyRUPRBJWYXHBQBY-UHFFFAOYSA-N
XLogP1.43
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.70
LogP ≤ 51.43
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
3-[(2-chlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-ylamine
CID 732052
3-[(2-chloro-6-fluorobenzyl)sulfanyl]-1H-1,2,4-triazole
CID 728266
3-{[3-(trifluoromethyl)benzyl]sulfonyl}-1H-1,2,4-triazole
CID 1487593
3-[(2-chloro-6-fluorobenzyl)sulfonyl]-1H-1,2,4-triazole
CID 1487597
5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazole
CID 665060
Stk727735
CID 685364
5-(2-Chloro-benzylsulfanyl)-1H-[1,2,4]triazole
CID 706537
3-(benzylsulfonyl)-1H-1,2,4-triazole
CID 12917976
3-[(4-methylbenzyl)sulfonyl]-1H-1,2,4-triazole
CID 2063879
3-((3-Methylbenzyl)sulfonyl)-1H-1,2,4-triazole
CID 735525
5-((3,4-dichlorobenzyl)thio)-1H-1,2,4-triazole
CID 3524520

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methylsulfonyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(2-chlorophenyl)methylsulfonyl]-1H-1,2,4-triazole (CID 941704) is 5-[(2-chlorophenyl)methylsulfonyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(2-chlorophenyl)methylsulfonyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(2-chlorophenyl)methylsulfonyl]-1H-1,2,4-triazole is O=S(=O)(Cc1ccccc1Cl)c1ncn[nH]1.
What is the InChIKey of 5-[(2-chlorophenyl)methylsulfonyl]-1H-1,2,4-triazole?
The InChIKey is RUPRBJWYXHBQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O2S/c10-8-4-2-1-3-7(8)5-16(14,15)9-11-6-12-13-9/h1-4,6H,5H2,(H,11,12,13).
What are the key properties of 5-[(2-chlorophenyl)methylsulfonyl]-1H-1,2,4-triazole?
5-[(2-chlorophenyl)methylsulfonyl]-1H-1,2,4-triazole has a molecular weight of 257.70 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methylsulfonyl]-1H-1,2,4-triazole is sourced from PubChem (CID 941704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).