5-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3-ethyl-1H-1,2,4-triazole

C11H11ClFN3O2S — CID 86798763

IUPAC5-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3-ethyl-1H-1,2,4-triazole
SMILESCCc1n[nH]c(CS(=O)(=O)c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C11H11ClFN3O2S/c1-2-10-14-11(16-15-10)6-19(17,18)7-3-4-9(13)8(12)5-7/h3-5H,2,6H2,1H3,(H,14,15,16)
InChIKeyDMMBHCIIGRSYRU-UHFFFAOYSA-N
MW303.75 g/mol
LogP2.13
Rot. Bonds4

About 5-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3-ethyl-1H-1,2,4-triazole

5-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3-ethyl-1H-1,2,4-triazole (PubChem CID 86798763) has the molecular formula C11H11ClFN3O2S and a molecular weight of 303.75 g/mol. Its IUPAC name is 5-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3-ethyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3-ethyl-1H-1,2,4-triazole
PubChem CID86798763
Molecular FormulaC11H11ClFN3O2S
Molecular Weight303.75 g/mol
Exact Mass303.02
IUPAC Name5-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3-ethyl-1H-1,2,4-triazole
SMILESCCc1n[nH]c(CS(=O)(=O)c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C11H11ClFN3O2S/c1-2-10-14-11(16-15-10)6-19(17,18)7-3-4-9(13)8(12)5-7/h3-5H,2,6H2,1H3,(H,14,15,16)
InChIKeyDMMBHCIIGRSYRU-UHFFFAOYSA-N
XLogP2.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3-ethyl-1H-1,2,4-triazole?
The IUPAC name of 5-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3-ethyl-1H-1,2,4-triazole (CID 86798763) is 5-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3-ethyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3-ethyl-1H-1,2,4-triazole?
The canonical SMILES for 5-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3-ethyl-1H-1,2,4-triazole is CCc1n[nH]c(CS(=O)(=O)c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 5-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3-ethyl-1H-1,2,4-triazole?
The InChIKey is DMMBHCIIGRSYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3O2S/c1-2-10-14-11(16-15-10)6-19(17,18)7-3-4-9(13)8(12)5-7/h3-5H,2,6H2,1H3,(H,14,15,16).
What are the key properties of 5-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3-ethyl-1H-1,2,4-triazole?
5-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3-ethyl-1H-1,2,4-triazole has a molecular weight of 303.75 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3-ethyl-1H-1,2,4-triazole is sourced from PubChem (CID 86798763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).