2-chloro-N-[cyclooctyl(hydroxy)methyl]-5-[4-(2-hydroxyethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide

C21H27ClN4O5 — CID 22267530

IUPAC2-chloro-N-[cyclooctyl(hydroxy)methyl]-5-[4-(2-hydroxyethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
SMILESO=C(NC(O)C1CCCCCCC1)c1cc(-n2ncc(=O)n(CCO)c2=O)ccc1Cl
InChIInChI=1S/C21H27ClN4O5/c22-17-9-8-15(26-21(31)25(10-11-27)18(28)13-23-26)12-16(17)20(30)24-19(29)14-6-4-2-1-3-5-7-14/h8-9,12-14,19,27,29H,1-7,10-11H2,(H,24,30)
InChIKeyQMOVCLOUSXCXRI-UHFFFAOYSA-N
MW450.92 g/mol
LogP1.45
Rot. Bonds6

About 2-chloro-N-[cyclooctyl(hydroxy)methyl]-5-[4-(2-hydroxyethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide

2-chloro-N-[cyclooctyl(hydroxy)methyl]-5-[4-(2-hydroxyethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide (PubChem CID 22267530) has the molecular formula C21H27ClN4O5 and a molecular weight of 450.92 g/mol. Its IUPAC name is 2-chloro-N-[cyclooctyl(hydroxy)methyl]-5-[4-(2-hydroxyethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[cyclooctyl(hydroxy)methyl]-5-[4-(2-hydroxyethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
PubChem CID22267530
Molecular FormulaC21H27ClN4O5
Molecular Weight450.92 g/mol
Exact Mass450.17
IUPAC Name2-chloro-N-[cyclooctyl(hydroxy)methyl]-5-[4-(2-hydroxyethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
SMILESO=C(NC(O)C1CCCCCCC1)c1cc(-n2ncc(=O)n(CCO)c2=O)ccc1Cl
InChIInChI=1S/C21H27ClN4O5/c22-17-9-8-15(26-21(31)25(10-11-27)18(28)13-23-26)12-16(17)20(30)24-19(29)14-6-4-2-1-3-5-7-14/h8-9,12-14,19,27,29H,1-7,10-11H2,(H,24,30)
InChIKeyQMOVCLOUSXCXRI-UHFFFAOYSA-N
XLogP1.45
TPSA126.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[cyclooctyl(hydroxy)methyl]-5-[4-(2-hydroxyethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[cyclooctyl(hydroxy)methyl]-5-[4-(2-hydroxyethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide (CID 22267530) is 2-chloro-N-[cyclooctyl(hydroxy)methyl]-5-[4-(2-hydroxyethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[cyclooctyl(hydroxy)methyl]-5-[4-(2-hydroxyethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[cyclooctyl(hydroxy)methyl]-5-[4-(2-hydroxyethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide is O=C(NC(O)C1CCCCCCC1)c1cc(-n2ncc(=O)n(CCO)c2=O)ccc1Cl.
What is the InChIKey of 2-chloro-N-[cyclooctyl(hydroxy)methyl]-5-[4-(2-hydroxyethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?
The InChIKey is QMOVCLOUSXCXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O5/c22-17-9-8-15(26-21(31)25(10-11-27)18(28)13-23-26)12-16(17)20(30)24-19(29)14-6-4-2-1-3-5-7-14/h8-9,12-14,19,27,29H,1-7,10-11H2,(H,24,30).
What are the key properties of 2-chloro-N-[cyclooctyl(hydroxy)methyl]-5-[4-(2-hydroxyethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?
2-chloro-N-[cyclooctyl(hydroxy)methyl]-5-[4-(2-hydroxyethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide has a molecular weight of 450.92 g/mol, XLogP of 1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[cyclooctyl(hydroxy)methyl]-5-[4-(2-hydroxyethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide is sourced from PubChem (CID 22267530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).