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

C23H23N5O3 — CID 137064101

IUPAC4-[4-ethoxy-3-(7-ethyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]benzamide
SMILESCCOc1ccc(-c2ccc(C(N)=O)cc2)cc1-c1nn2c(CC)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C23H23N5O3/c1-4-19-25-13(3)20-23(30)26-22(27-28(19)20)17-12-16(10-11-18(17)31-5-2)14-6-8-15(9-7-14)21(24)29/h6-12H,4-5H2,1-3H3,(H2,24,29)(H,26,27,30)
InChIKeyVLOHEFBIRVYXFM-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.12
Rot. Bonds6

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

4-[4-ethoxy-3-(7-ethyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]benzamide (PubChem CID 137064101) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 4-[4-ethoxy-3-(7-ethyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-[4-ethoxy-3-(7-ethyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]benzamide
PubChem CID137064101
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name4-[4-ethoxy-3-(7-ethyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]benzamide
SMILESCCOc1ccc(-c2ccc(C(N)=O)cc2)cc1-c1nn2c(CC)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C23H23N5O3/c1-4-19-25-13(3)20-23(30)26-22(27-28(19)20)17-12-16(10-11-18(17)31-5-2)14-6-8-15(9-7-14)21(24)29/h6-12H,4-5H2,1-3H3,(H2,24,29)(H,26,27,30)
InChIKeyVLOHEFBIRVYXFM-UHFFFAOYSA-N
XLogP3.12
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Desulfovardenafil
CID 135406983
2-(2-ethoxyphenyl)-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135443738
7-Cyclopentyl-2-(2-ethoxy-phenyl)-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135604959
3-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]-N-hydroxycyclobutane-1-carboxamide
CID 136645449
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
4-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-N-hydroxybenzamide
CID 136645455
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
(E)-3-[4-(5-cyclohexyl-7-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-2-yl)-3-methoxyphenyl]prop-2-enamide
CID 136230107
3-[4-(5-cyclohexyl-7-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-2-yl)-3-methoxyphenyl]propanamide
CID 136230108
2-[4-(5-cyclohexyl-7-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-2-yl)-3-methoxyphenyl]cyclopropane-1-carboxamide
CID 136230109
2-[(3,4-dimethoxyphenyl)methyl]-7-[(2S,3R)-2-hydroxy-6-oxo-6-phenylhexan-3-yl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 137636043
2-[(3,4-dimethoxyphenyl)methyl]-7-[(2R,3R)-2-hydroxy-6-oxo-6-phenylhexan-3-yl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 137659658

Frequently Asked Questions

What is the IUPAC name of 4-[4-ethoxy-3-(7-ethyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]benzamide?
The IUPAC name of 4-[4-ethoxy-3-(7-ethyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]benzamide (CID 137064101) is 4-[4-ethoxy-3-(7-ethyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]benzamide.
What is the SMILES notation for 4-[4-ethoxy-3-(7-ethyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]benzamide?
The canonical SMILES for 4-[4-ethoxy-3-(7-ethyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]benzamide is CCOc1ccc(-c2ccc(C(N)=O)cc2)cc1-c1nn2c(CC)nc(C)c2c(=O)[nH]1.
What is the InChIKey of 4-[4-ethoxy-3-(7-ethyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]benzamide?
The InChIKey is VLOHEFBIRVYXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-4-19-25-13(3)20-23(30)26-22(27-28(19)20)17-12-16(10-11-18(17)31-5-2)14-6-8-15(9-7-14)21(24)29/h6-12H,4-5H2,1-3H3,(H2,24,29)(H,26,27,30).
What are the key properties of 4-[4-ethoxy-3-(7-ethyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]benzamide?
4-[4-ethoxy-3-(7-ethyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]benzamide has a molecular weight of 417.47 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethoxy-3-(7-ethyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]benzamide is sourced from PubChem (CID 137064101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).