7-cyclopentyl-2-[2-ethoxy-5-(1-hydroxyheptan-3-ylsulfonyl)phenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C26H36N4O5S — CID 135611697

IUPAC7-cyclopentyl-2-[2-ethoxy-5-(1-hydroxyheptan-3-ylsulfonyl)phenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCCCC(CCO)S(=O)(=O)c1ccc(OCC)c(-c2nn3c(C4CCCC4)nc(C)c3c(=O)[nH]2)c1
InChIInChI=1S/C26H36N4O5S/c1-4-6-11-19(14-15-31)36(33,34)20-12-13-22(35-5-2)21(16-20)24-28-26(32)23-17(3)27-25(30(23)29-24)18-9-7-8-10-18/h12-13,16,18-19,31H,4-11,14-15H2,1-3H3,(H,28,29,32)
InChIKeyNQAVMAKGMBVREV-UHFFFAOYSA-N
MW516.66 g/mol
LogP4.16
Rot. Bonds11

About 7-cyclopentyl-2-[2-ethoxy-5-(1-hydroxyheptan-3-ylsulfonyl)phenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

7-cyclopentyl-2-[2-ethoxy-5-(1-hydroxyheptan-3-ylsulfonyl)phenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135611697) has the molecular formula C26H36N4O5S and a molecular weight of 516.66 g/mol. Its IUPAC name is 7-cyclopentyl-2-[2-ethoxy-5-(1-hydroxyheptan-3-ylsulfonyl)phenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-cyclopentyl-2-[2-ethoxy-5-(1-hydroxyheptan-3-ylsulfonyl)phenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID135611697
Molecular FormulaC26H36N4O5S
Molecular Weight516.66 g/mol
Exact Mass516.24
IUPAC Name7-cyclopentyl-2-[2-ethoxy-5-(1-hydroxyheptan-3-ylsulfonyl)phenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCCCC(CCO)S(=O)(=O)c1ccc(OCC)c(-c2nn3c(C4CCCC4)nc(C)c3c(=O)[nH]2)c1
InChIInChI=1S/C26H36N4O5S/c1-4-6-11-19(14-15-31)36(33,34)20-12-13-22(35-5-2)21(16-20)24-28-26(32)23-17(3)27-25(30(23)29-24)18-9-7-8-10-18/h12-13,16,18-19,31H,4-11,14-15H2,1-3H3,(H,28,29,32)
InChIKeyNQAVMAKGMBVREV-UHFFFAOYSA-N
XLogP4.16
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-[2-ethoxy-5-(1-hydroxyheptan-3-ylsulfonyl)phenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 7-cyclopentyl-2-[2-ethoxy-5-(1-hydroxyheptan-3-ylsulfonyl)phenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135611697) is 7-cyclopentyl-2-[2-ethoxy-5-(1-hydroxyheptan-3-ylsulfonyl)phenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 7-cyclopentyl-2-[2-ethoxy-5-(1-hydroxyheptan-3-ylsulfonyl)phenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 7-cyclopentyl-2-[2-ethoxy-5-(1-hydroxyheptan-3-ylsulfonyl)phenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCCCC(CCO)S(=O)(=O)c1ccc(OCC)c(-c2nn3c(C4CCCC4)nc(C)c3c(=O)[nH]2)c1.
What is the InChIKey of 7-cyclopentyl-2-[2-ethoxy-5-(1-hydroxyheptan-3-ylsulfonyl)phenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is NQAVMAKGMBVREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O5S/c1-4-6-11-19(14-15-31)36(33,34)20-12-13-22(35-5-2)21(16-20)24-28-26(32)23-17(3)27-25(30(23)29-24)18-9-7-8-10-18/h12-13,16,18-19,31H,4-11,14-15H2,1-3H3,(H,28,29,32).
What are the key properties of 7-cyclopentyl-2-[2-ethoxy-5-(1-hydroxyheptan-3-ylsulfonyl)phenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
7-cyclopentyl-2-[2-ethoxy-5-(1-hydroxyheptan-3-ylsulfonyl)phenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 516.66 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-2-[2-ethoxy-5-(1-hydroxyheptan-3-ylsulfonyl)phenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135611697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).