N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylbenzenesulfonamide

C12H15FN4O2S — CID 47318704

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylbenzenesulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C12H15FN4O2S/c1-3-17-8-14-16-12(17)7-15-20(18,19)10-5-4-9(2)11(13)6-10/h4-6,8,15H,3,7H2,1-2H3
InChIKeyPINZLZSCWOEDEX-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.22
Rot. Bonds5

About N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylbenzenesulfonamide

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylbenzenesulfonamide (PubChem CID 47318704) has the molecular formula C12H15FN4O2S and a molecular weight of 298.34 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylbenzenesulfonamide
PubChem CID47318704
Molecular FormulaC12H15FN4O2S
Molecular Weight298.34 g/mol
Exact Mass298.09
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylbenzenesulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C12H15FN4O2S/c1-3-17-8-14-16-12(17)7-15-20(18,19)10-5-4-9(2)11(13)6-10/h4-6,8,15H,3,7H2,1-2H3
InChIKeyPINZLZSCWOEDEX-UHFFFAOYSA-N
XLogP1.22
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylbenzenesulfonamide?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylbenzenesulfonamide (CID 47318704) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylbenzenesulfonamide is CCn1cnnc1CNS(=O)(=O)c1ccc(C)c(F)c1.
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylbenzenesulfonamide?
The InChIKey is PINZLZSCWOEDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O2S/c1-3-17-8-14-16-12(17)7-15-20(18,19)10-5-4-9(2)11(13)6-10/h4-6,8,15H,3,7H2,1-2H3.
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylbenzenesulfonamide?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylbenzenesulfonamide has a molecular weight of 298.34 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylbenzenesulfonamide is sourced from PubChem (CID 47318704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).