2,4,5-trimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide

C18H20N4O2S — CID 50842138

IUPAC2,4,5-trimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc(Cn3cncn3)cc2)cc1C
InChIInChI=1S/C18H20N4O2S/c1-13-8-15(3)18(9-14(13)2)25(23,24)21-17-6-4-16(5-7-17)10-22-12-19-11-20-22/h4-9,11-12,21H,10H2,1-3H3
InChIKeyLHNGULHDXWONTA-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.05
Rot. Bonds5

About 2,4,5-trimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide

2,4,5-trimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide (PubChem CID 50842138) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2,4,5-trimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
PubChem CID50842138
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name2,4,5-trimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc(Cn3cncn3)cc2)cc1C
InChIInChI=1S/C18H20N4O2S/c1-13-8-15(3)18(9-14(13)2)25(23,24)21-17-6-4-16(5-7-17)10-22-12-19-11-20-22/h4-9,11-12,21H,10H2,1-3H3
InChIKeyLHNGULHDXWONTA-UHFFFAOYSA-N
XLogP3.05
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide?
The IUPAC name of 2,4,5-trimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide (CID 50842138) is 2,4,5-trimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2,4,5-trimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 2,4,5-trimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)Nc2ccc(Cn3cncn3)cc2)cc1C.
What is the InChIKey of 2,4,5-trimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide?
The InChIKey is LHNGULHDXWONTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-13-8-15(3)18(9-14(13)2)25(23,24)21-17-6-4-16(5-7-17)10-22-12-19-11-20-22/h4-9,11-12,21H,10H2,1-3H3.
What are the key properties of 2,4,5-trimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide?
2,4,5-trimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide has a molecular weight of 356.45 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 50842138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).