1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide

C17H21ClN6O2S — CID 71852763

IUPAC1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide
SMILESCCN(C)S(=O)(=O)c1c(C)nn(Cc2cn(-c3ccc(Cl)cc3)nn2)c1C
InChIInChI=1S/C17H21ClN6O2S/c1-5-22(4)27(25,26)17-12(2)20-23(13(17)3)10-15-11-24(21-19-15)16-8-6-14(18)7-9-16/h6-9,11H,5,10H2,1-4H3
InChIKeySWBOOAHCCHWGHL-UHFFFAOYSA-N
MW408.92 g/mol
LogP2.42
Rot. Bonds6

About 1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide

1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 71852763) has the molecular formula C17H21ClN6O2S and a molecular weight of 408.92 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID71852763
Molecular FormulaC17H21ClN6O2S
Molecular Weight408.92 g/mol
Exact Mass408.11
IUPAC Name1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide
SMILESCCN(C)S(=O)(=O)c1c(C)nn(Cc2cn(-c3ccc(Cl)cc3)nn2)c1C
InChIInChI=1S/C17H21ClN6O2S/c1-5-22(4)27(25,26)17-12(2)20-23(13(17)3)10-15-11-24(21-19-15)16-8-6-14(18)7-9-16/h6-9,11H,5,10H2,1-4H3
InChIKeySWBOOAHCCHWGHL-UHFFFAOYSA-N
XLogP2.42
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.92
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of 1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide (CID 71852763) is 1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for 1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide is CCN(C)S(=O)(=O)c1c(C)nn(Cc2cn(-c3ccc(Cl)cc3)nn2)c1C.
What is the InChIKey of 1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is SWBOOAHCCHWGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O2S/c1-5-22(4)27(25,26)17-12(2)20-23(13(17)3)10-15-11-24(21-19-15)16-8-6-14(18)7-9-16/h6-9,11H,5,10H2,1-4H3.
What are the key properties of 1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide?
1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 408.92 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 71852763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).