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

C25H27N5O3 — CID 137136976

IUPAC4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]benzamide
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(N)=O)cc4)ccc3OCC)nn12
InChIInChI=1S/C25H27N5O3/c1-4-6-21-27-15(3)22-25(32)28-24(29-30(21)22)19-14-17(9-12-20(19)33-5-2)13-16-7-10-18(11-8-16)23(26)31/h7-12,14H,4-6,13H2,1-3H3,(H2,26,31)(H,28,29,32)
InChIKeyYAFSYJUNCMQTEN-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.43
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]benzamide

4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]benzamide (PubChem CID 137136976) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 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]benzamide.

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]benzamide
PubChem CID137136976
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]benzamide
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(N)=O)cc4)ccc3OCC)nn12
InChIInChI=1S/C25H27N5O3/c1-4-6-21-27-15(3)22-25(32)28-24(29-30(21)22)19-14-17(9-12-20(19)33-5-2)13-16-7-10-18(11-8-16)23(26)31/h7-12,14H,4-6,13H2,1-3H3,(H2,26,31)(H,28,29,32)
InChIKeyYAFSYJUNCMQTEN-UHFFFAOYSA-N
XLogP3.43
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]benzamide?
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]benzamide (CID 137136976) is 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]benzamide.
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]benzamide?
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]benzamide is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(N)=O)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]benzamide?
The InChIKey is YAFSYJUNCMQTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-4-6-21-27-15(3)22-25(32)28-24(29-30(21)22)19-14-17(9-12-20(19)33-5-2)13-16-7-10-18(11-8-16)23(26)31/h7-12,14H,4-6,13H2,1-3H3,(H2,26,31)(H,28,29,32).
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]benzamide?
4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]benzamide has a molecular weight of 445.52 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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]benzamide is sourced from PubChem (CID 137136976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).