5-[2-(benzenesulfonyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazole

C18H18FN3O2S — CID 72899110

IUPAC5-[2-(benzenesulfonyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazole
SMILESCc1nc(CCS(=O)(=O)c2ccccc2)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C18H18FN3O2S/c1-14-20-18(11-12-25(23,24)17-5-3-2-4-6-17)22(21-14)13-15-7-9-16(19)10-8-15/h2-10H,11-13H2,1H3
InChIKeyWJWYNSDIZGURCJ-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.79
Rot. Bonds6

About 5-[2-(benzenesulfonyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazole

5-[2-(benzenesulfonyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazole (PubChem CID 72899110) has the molecular formula C18H18FN3O2S and a molecular weight of 359.43 g/mol. Its IUPAC name is 5-[2-(benzenesulfonyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-(benzenesulfonyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazole
PubChem CID72899110
Molecular FormulaC18H18FN3O2S
Molecular Weight359.43 g/mol
Exact Mass359.11
IUPAC Name5-[2-(benzenesulfonyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazole
SMILESCc1nc(CCS(=O)(=O)c2ccccc2)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C18H18FN3O2S/c1-14-20-18(11-12-25(23,24)17-5-3-2-4-6-17)22(21-14)13-15-7-9-16(19)10-8-15/h2-10H,11-13H2,1H3
InChIKeyWJWYNSDIZGURCJ-UHFFFAOYSA-N
XLogP2.79
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(benzenesulfonyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazole?
The IUPAC name of 5-[2-(benzenesulfonyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazole (CID 72899110) is 5-[2-(benzenesulfonyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazole.
What is the SMILES notation for 5-[2-(benzenesulfonyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazole?
The canonical SMILES for 5-[2-(benzenesulfonyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazole is Cc1nc(CCS(=O)(=O)c2ccccc2)n(Cc2ccc(F)cc2)n1.
What is the InChIKey of 5-[2-(benzenesulfonyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazole?
The InChIKey is WJWYNSDIZGURCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2S/c1-14-20-18(11-12-25(23,24)17-5-3-2-4-6-17)22(21-14)13-15-7-9-16(19)10-8-15/h2-10H,11-13H2,1H3.
What are the key properties of 5-[2-(benzenesulfonyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazole?
5-[2-(benzenesulfonyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazole has a molecular weight of 359.43 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(benzenesulfonyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazole is sourced from PubChem (CID 72899110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).