3-[(2,4-dichlorophenyl)methylsulfonyl]-5-propyl-1H-1,2,4-triazole

C12H13Cl2N3O2S — CID 664241

IUPAC3-[(2,4-dichlorophenyl)methylsulfonyl]-5-propyl-1H-1,2,4-triazole
SMILESCCCc1nc(S(=O)(=O)Cc2ccc(Cl)cc2Cl)n[nH]1
InChIInChI=1S/C12H13Cl2N3O2S/c1-2-3-11-15-12(17-16-11)20(18,19)7-8-4-5-9(13)6-10(8)14/h4-6H,2-3,7H2,1H3,(H,15,16,17)
InChIKeyQLLCGWSSUFDBPR-UHFFFAOYSA-N
MW334.23 g/mol
LogP3.04
Rot. Bonds5

About 3-[(2,4-dichlorophenyl)methylsulfonyl]-5-propyl-1H-1,2,4-triazole

3-[(2,4-dichlorophenyl)methylsulfonyl]-5-propyl-1H-1,2,4-triazole (PubChem CID 664241) has the molecular formula C12H13Cl2N3O2S and a molecular weight of 334.23 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methylsulfonyl]-5-propyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methylsulfonyl]-5-propyl-1H-1,2,4-triazole
PubChem CID664241
Molecular FormulaC12H13Cl2N3O2S
Molecular Weight334.23 g/mol
Exact Mass333.01
IUPAC Name3-[(2,4-dichlorophenyl)methylsulfonyl]-5-propyl-1H-1,2,4-triazole
SMILESCCCc1nc(S(=O)(=O)Cc2ccc(Cl)cc2Cl)n[nH]1
InChIInChI=1S/C12H13Cl2N3O2S/c1-2-3-11-15-12(17-16-11)20(18,19)7-8-4-5-9(13)6-10(8)14/h4-6H,2-3,7H2,1H3,(H,15,16,17)
InChIKeyQLLCGWSSUFDBPR-UHFFFAOYSA-N
XLogP3.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.23
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfonyl]-5-propyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfonyl]-5-propyl-1H-1,2,4-triazole (CID 664241) is 3-[(2,4-dichlorophenyl)methylsulfonyl]-5-propyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methylsulfonyl]-5-propyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methylsulfonyl]-5-propyl-1H-1,2,4-triazole is CCCc1nc(S(=O)(=O)Cc2ccc(Cl)cc2Cl)n[nH]1.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methylsulfonyl]-5-propyl-1H-1,2,4-triazole?
The InChIKey is QLLCGWSSUFDBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O2S/c1-2-3-11-15-12(17-16-11)20(18,19)7-8-4-5-9(13)6-10(8)14/h4-6H,2-3,7H2,1H3,(H,15,16,17).
What are the key properties of 3-[(2,4-dichlorophenyl)methylsulfonyl]-5-propyl-1H-1,2,4-triazole?
3-[(2,4-dichlorophenyl)methylsulfonyl]-5-propyl-1H-1,2,4-triazole has a molecular weight of 334.23 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methylsulfonyl]-5-propyl-1H-1,2,4-triazole is sourced from PubChem (CID 664241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).