4-ethoxy-3-(3-hexan-2-yl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)benzenesulfonyl chloride

C18H22ClN5O4S — CID 142072836

IUPAC4-ethoxy-3-(3-hexan-2-yl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)benzenesulfonyl chloride
SMILESCCCCC(C)c1nnc2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCC)nn12
InChIInChI=1S/C18H22ClN5O4S/c1-4-6-7-11(3)16-21-22-17-18(25)20-15(23-24(16)17)13-10-12(29(19,26)27)8-9-14(13)28-5-2/h8-11H,4-7H2,1-3H3,(H,20,23,25)
InChIKeyPZLKVFWUJUUULY-UHFFFAOYSA-N
MW439.93 g/mol
LogP3.10
Rot. Bonds8

About 4-ethoxy-3-(3-hexan-2-yl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)benzenesulfonyl chloride

4-ethoxy-3-(3-hexan-2-yl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)benzenesulfonyl chloride (PubChem CID 142072836) has the molecular formula C18H22ClN5O4S and a molecular weight of 439.93 g/mol. Its IUPAC name is 4-ethoxy-3-(3-hexan-2-yl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-ethoxy-3-(3-hexan-2-yl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)benzenesulfonyl chloride
PubChem CID142072836
Molecular FormulaC18H22ClN5O4S
Molecular Weight439.93 g/mol
Exact Mass439.11
IUPAC Name4-ethoxy-3-(3-hexan-2-yl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)benzenesulfonyl chloride
SMILESCCCCC(C)c1nnc2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCC)nn12
InChIInChI=1S/C18H22ClN5O4S/c1-4-6-7-11(3)16-21-22-17-18(25)20-15(23-24(16)17)13-10-12(29(19,26)27)8-9-14(13)28-5-2/h8-11H,4-7H2,1-3H3,(H,20,23,25)
InChIKeyPZLKVFWUJUUULY-UHFFFAOYSA-N
XLogP3.10
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.93
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-(3-hexan-2-yl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)benzenesulfonyl chloride?
The IUPAC name of 4-ethoxy-3-(3-hexan-2-yl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)benzenesulfonyl chloride (CID 142072836) is 4-ethoxy-3-(3-hexan-2-yl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)benzenesulfonyl chloride.
What is the SMILES notation for 4-ethoxy-3-(3-hexan-2-yl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)benzenesulfonyl chloride?
The canonical SMILES for 4-ethoxy-3-(3-hexan-2-yl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)benzenesulfonyl chloride is CCCCC(C)c1nnc2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCC)nn12.
What is the InChIKey of 4-ethoxy-3-(3-hexan-2-yl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)benzenesulfonyl chloride?
The InChIKey is PZLKVFWUJUUULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O4S/c1-4-6-7-11(3)16-21-22-17-18(25)20-15(23-24(16)17)13-10-12(29(19,26)27)8-9-14(13)28-5-2/h8-11H,4-7H2,1-3H3,(H,20,23,25).
What are the key properties of 4-ethoxy-3-(3-hexan-2-yl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)benzenesulfonyl chloride?
4-ethoxy-3-(3-hexan-2-yl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)benzenesulfonyl chloride has a molecular weight of 439.93 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-(3-hexan-2-yl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)benzenesulfonyl chloride is sourced from PubChem (CID 142072836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).