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

C25H27N5O4 — CID 136645454

IUPAC4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]-N-hydroxybenzamide
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)cc4)ccc3OCC)nn12
InChIInChI=1S/C25H27N5O4/c1-4-6-21-26-15(3)22-25(32)27-23(28-30(21)22)19-14-17(9-12-20(19)34-5-2)13-16-7-10-18(11-8-16)24(31)29-33/h7-12,14,33H,4-6,13H2,1-3H3,(H,29,31)(H,27,28,32)
InChIKeyOHUQSMQMNUAQHM-UHFFFAOYSA-N
MW461.52 g/mol
LogP3.45
Rot. Bonds8

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

4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]-N-hydroxybenzamide (PubChem CID 136645454) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]-N-hydroxybenzamide
PubChem CID136645454
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]-N-hydroxybenzamide
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)cc4)ccc3OCC)nn12
InChIInChI=1S/C25H27N5O4/c1-4-6-21-26-15(3)22-25(32)27-23(28-30(21)22)19-14-17(9-12-20(19)34-5-2)13-16-7-10-18(11-8-16)24(31)29-33/h7-12,14,33H,4-6,13H2,1-3H3,(H,29,31)(H,27,28,32)
InChIKeyOHUQSMQMNUAQHM-UHFFFAOYSA-N
XLogP3.45
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]-N-hydroxybenzamide?
The IUPAC name of 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]-N-hydroxybenzamide (CID 136645454) is 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]-N-hydroxybenzamide is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)cc4)ccc3OCC)nn12.
What is the InChIKey of 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]-N-hydroxybenzamide?
The InChIKey is OHUQSMQMNUAQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-4-6-21-26-15(3)22-25(32)27-23(28-30(21)22)19-14-17(9-12-20(19)34-5-2)13-16-7-10-18(11-8-16)24(31)29-33/h7-12,14,33H,4-6,13H2,1-3H3,(H,29,31)(H,27,28,32).
What are the key properties of 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]-N-hydroxybenzamide?
4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]-N-hydroxybenzamide has a molecular weight of 461.52 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 136645454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).