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

C23H25N5O4S — CID 136985302

IUPAC5-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]-N-hydroxythiophene-2-carboxamide
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)s4)ccc3OCC)nn12
InChIInChI=1S/C23H25N5O4S/c1-4-6-19-24-13(3)20-23(30)25-21(26-28(19)20)16-12-14(7-9-17(16)32-5-2)11-15-8-10-18(33-15)22(29)27-31/h7-10,12,31H,4-6,11H2,1-3H3,(H,27,29)(H,25,26,30)
InChIKeyUVAOACDYKCHCQN-UHFFFAOYSA-N
MW467.55 g/mol
LogP3.52
Rot. Bonds8

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

5-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]-N-hydroxythiophene-2-carboxamide (PubChem CID 136985302) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is 5-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]-N-hydroxythiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]-N-hydroxythiophene-2-carboxamide
PubChem CID136985302
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC Name5-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]-N-hydroxythiophene-2-carboxamide
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)s4)ccc3OCC)nn12
InChIInChI=1S/C23H25N5O4S/c1-4-6-19-24-13(3)20-23(30)25-21(26-28(19)20)16-12-14(7-9-17(16)32-5-2)11-15-8-10-18(33-15)22(29)27-31/h7-10,12,31H,4-6,11H2,1-3H3,(H,27,29)(H,25,26,30)
InChIKeyUVAOACDYKCHCQN-UHFFFAOYSA-N
XLogP3.52
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]-N-hydroxythiophene-2-carboxamide?
The IUPAC name of 5-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]-N-hydroxythiophene-2-carboxamide (CID 136985302) is 5-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]-N-hydroxythiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]-N-hydroxythiophene-2-carboxamide?
The canonical SMILES for 5-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]-N-hydroxythiophene-2-carboxamide is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)s4)ccc3OCC)nn12.
What is the InChIKey of 5-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]-N-hydroxythiophene-2-carboxamide?
The InChIKey is UVAOACDYKCHCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-4-6-19-24-13(3)20-23(30)25-21(26-28(19)20)16-12-14(7-9-17(16)32-5-2)11-15-8-10-18(33-15)22(29)27-31/h7-10,12,31H,4-6,11H2,1-3H3,(H,27,29)(H,25,26,30).
What are the key properties of 5-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]-N-hydroxythiophene-2-carboxamide?
5-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]-N-hydroxythiophene-2-carboxamide has a molecular weight of 467.55 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]-N-hydroxythiophene-2-carboxamide is sourced from PubChem (CID 136985302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).