6-butoxy-5-(7-ethyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfinic acid

C17H21N5O4S — CID 135494371

IUPAC6-butoxy-5-(7-ethyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfinic acid
SMILESCCCCOc1ncc(S(=O)O)cc1-c1nn2c(CC)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C17H21N5O4S/c1-4-6-7-26-17-12(8-11(9-18-17)27(24)25)15-20-16(23)14-10(3)19-13(5-2)22(14)21-15/h8-9H,4-7H2,1-3H3,(H,24,25)(H,20,21,23)
InChIKeySZGXBYFHNXPTJK-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.11
Rot. Bonds7

About 6-butoxy-5-(7-ethyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfinic acid

6-butoxy-5-(7-ethyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfinic acid (PubChem CID 135494371) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is 6-butoxy-5-(7-ethyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfinic acid.

Molecular Properties

Compound Name6-butoxy-5-(7-ethyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfinic acid
PubChem CID135494371
Molecular FormulaC17H21N5O4S
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC Name6-butoxy-5-(7-ethyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfinic acid
SMILESCCCCOc1ncc(S(=O)O)cc1-c1nn2c(CC)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C17H21N5O4S/c1-4-6-7-26-17-12(8-11(9-18-17)27(24)25)15-20-16(23)14-10(3)19-13(5-2)22(14)21-15/h8-9H,4-7H2,1-3H3,(H,24,25)(H,20,21,23)
InChIKeySZGXBYFHNXPTJK-UHFFFAOYSA-N
XLogP2.11
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 6-butoxy-5-(7-ethyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-ethoxyphenyl)-7-ethyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136862825
2-(2-ethoxy-4-methoxyphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135856735
ethane;2-(2-ethoxy-5-methylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 143281992
2-[5-[4-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135856742
3-[7-(2-ethylheptyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]-4-propoxybenzenesulfonyl chloride
CID 135552967
2-(2-butoxy-5-methylsulfonylphenyl)-7-ethyl-5-prop-2-enyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135433140
2-(2-ethoxy-5-methoxysulfanylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;methane
CID 143782268
5-(2-butoxy-5-ethynyl-3-pyridinyl)-3-ethyl-1-(2-methoxyethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135730595
4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[(4-hydroxyphenyl)methyl]benzenesulfonamide
CID 135769739
2-[5-[4-(diethoxyphosphorylmethyl)piperidin-1-yl]sulfonyl-2-ethoxyphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135769502
N,2-dimethyl-2-(methylamino)propanamide;2-(2-ethoxy-5-methylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;formaldehyde
CID 143281999
2-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 172560681

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-5-(7-ethyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfinic acid?
The IUPAC name of 6-butoxy-5-(7-ethyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfinic acid (CID 135494371) is 6-butoxy-5-(7-ethyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfinic acid.
What is the SMILES notation for 6-butoxy-5-(7-ethyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfinic acid?
The canonical SMILES for 6-butoxy-5-(7-ethyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfinic acid is CCCCOc1ncc(S(=O)O)cc1-c1nn2c(CC)nc(C)c2c(=O)[nH]1.
What is the InChIKey of 6-butoxy-5-(7-ethyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfinic acid?
The InChIKey is SZGXBYFHNXPTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S/c1-4-6-7-26-17-12(8-11(9-18-17)27(24)25)15-20-16(23)14-10(3)19-13(5-2)22(14)21-15/h8-9H,4-7H2,1-3H3,(H,24,25)(H,20,21,23).
What are the key properties of 6-butoxy-5-(7-ethyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfinic acid?
6-butoxy-5-(7-ethyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfinic acid has a molecular weight of 391.45 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-5-(7-ethyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfinic acid is sourced from PubChem (CID 135494371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).