2-[2-ethoxy-5-(6-ethoxy-1-hydroxyhexan-3-yl)sulfonylphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C28H42N4O6S — CID 135611687

IUPAC2-[2-ethoxy-5-(6-ethoxy-1-hydroxyhexan-3-yl)sulfonylphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCCCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)C(CCO)CCCOCC)ccc3OCC)nn12
InChIInChI=1S/C28H42N4O6S/c1-5-8-9-10-13-25-29-20(4)26-28(34)30-27(31-32(25)26)23-19-22(14-15-24(23)38-7-3)39(35,36)21(16-17-33)12-11-18-37-6-2/h14-15,19,21,33H,5-13,16-18H2,1-4H3,(H,30,31,34)
InChIKeyOGDOYVASBKVQKG-UHFFFAOYSA-N
MW562.73 g/mol
LogP4.26
Rot. Bonds17

About 2-[2-ethoxy-5-(6-ethoxy-1-hydroxyhexan-3-yl)sulfonylphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[2-ethoxy-5-(6-ethoxy-1-hydroxyhexan-3-yl)sulfonylphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135611687) has the molecular formula C28H42N4O6S and a molecular weight of 562.73 g/mol. Its IUPAC name is 2-[2-ethoxy-5-(6-ethoxy-1-hydroxyhexan-3-yl)sulfonylphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[2-ethoxy-5-(6-ethoxy-1-hydroxyhexan-3-yl)sulfonylphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID135611687
Molecular FormulaC28H42N4O6S
Molecular Weight562.73 g/mol
Exact Mass562.28
IUPAC Name2-[2-ethoxy-5-(6-ethoxy-1-hydroxyhexan-3-yl)sulfonylphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCCCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)C(CCO)CCCOCC)ccc3OCC)nn12
InChIInChI=1S/C28H42N4O6S/c1-5-8-9-10-13-25-29-20(4)26-28(34)30-27(31-32(25)26)23-19-22(14-15-24(23)38-7-3)39(35,36)21(16-17-33)12-11-18-37-6-2/h14-15,19,21,33H,5-13,16-18H2,1-4H3,(H,30,31,34)
InChIKeyOGDOYVASBKVQKG-UHFFFAOYSA-N
XLogP4.26
TPSA135.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.73
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-(6-ethoxy-1-hydroxyhexan-3-yl)sulfonylphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[2-ethoxy-5-(6-ethoxy-1-hydroxyhexan-3-yl)sulfonylphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135611687) is 2-[2-ethoxy-5-(6-ethoxy-1-hydroxyhexan-3-yl)sulfonylphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[2-ethoxy-5-(6-ethoxy-1-hydroxyhexan-3-yl)sulfonylphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[2-ethoxy-5-(6-ethoxy-1-hydroxyhexan-3-yl)sulfonylphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCCCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)C(CCO)CCCOCC)ccc3OCC)nn12.
What is the InChIKey of 2-[2-ethoxy-5-(6-ethoxy-1-hydroxyhexan-3-yl)sulfonylphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is OGDOYVASBKVQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O6S/c1-5-8-9-10-13-25-29-20(4)26-28(34)30-27(31-32(25)26)23-19-22(14-15-24(23)38-7-3)39(35,36)21(16-17-33)12-11-18-37-6-2/h14-15,19,21,33H,5-13,16-18H2,1-4H3,(H,30,31,34).
What are the key properties of 2-[2-ethoxy-5-(6-ethoxy-1-hydroxyhexan-3-yl)sulfonylphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[2-ethoxy-5-(6-ethoxy-1-hydroxyhexan-3-yl)sulfonylphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 562.73 g/mol, XLogP of 4.26, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-5-(6-ethoxy-1-hydroxyhexan-3-yl)sulfonylphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135611687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).