4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide

C26H28N8O4S — CID 135707902

IUPAC4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4cccc(Cn5cncn5)c4)ccc3OCC)nn12
InChIInChI=1S/C26H28N8O4S/c1-4-7-23-29-17(3)24-26(35)30-25(31-34(23)24)21-13-20(10-11-22(21)38-5-2)39(36,37)32-19-9-6-8-18(12-19)14-33-16-27-15-28-33/h6,8-13,15-16,32H,4-5,7,14H2,1-3H3,(H,30,31,35)
InChIKeyDWCREXMPMURPMJ-UHFFFAOYSA-N
MW548.63 g/mol
LogP3.18
Rot. Bonds10

About 4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide

4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide (PubChem CID 135707902) has the molecular formula C26H28N8O4S and a molecular weight of 548.63 g/mol. Its IUPAC name is 4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
PubChem CID135707902
Molecular FormulaC26H28N8O4S
Molecular Weight548.63 g/mol
Exact Mass548.20
IUPAC Name4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4cccc(Cn5cncn5)c4)ccc3OCC)nn12
InChIInChI=1S/C26H28N8O4S/c1-4-7-23-29-17(3)24-26(35)30-25(31-34(23)24)21-13-20(10-11-22(21)38-5-2)39(36,37)32-19-9-6-8-18(12-19)14-33-16-27-15-28-33/h6,8-13,15-16,32H,4-5,7,14H2,1-3H3,(H,30,31,35)
InChIKeyDWCREXMPMURPMJ-UHFFFAOYSA-N
XLogP3.18
TPSA149.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.63
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide with MolForge

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Related Compounds

4-ethoxy-N-(4-ethoxyphenyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135707985
4-ethoxy-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135707991
4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-propylbenzenesulfonamide
CID 135906898
4-ethoxy-N-(4-methoxy-3-propan-2-yloxyphenyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135707967
4-ethoxy-N-[4-methoxy-3-(3-methylbutoxy)phenyl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135707966
4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]benzenesulfonamide
CID 135707886
4-ethoxy-N-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135707987
4-ethoxy-N-[2-(4-hydroxyphenyl)ethyl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135707933
N-(3,5-dichlorophenyl)-4-ethoxy-3-(7-heptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135769906
4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 135707895
N-(4-chlorophenyl)-4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135769931
4-ethoxy-N-(2-hydroxy-2-phenylethyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135707938

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide (CID 135707902) is 4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4cccc(Cn5cncn5)c4)ccc3OCC)nn12.
What is the InChIKey of 4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide?
The InChIKey is DWCREXMPMURPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O4S/c1-4-7-23-29-17(3)24-26(35)30-25(31-34(23)24)21-13-20(10-11-22(21)38-5-2)39(36,37)32-19-9-6-8-18(12-19)14-33-16-27-15-28-33/h6,8-13,15-16,32H,4-5,7,14H2,1-3H3,(H,30,31,35).
What are the key properties of 4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide?
4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide has a molecular weight of 548.63 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 135707902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).