2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(2-ethylhexyl)benzamide

C18H23ClN4O3 — CID 21093905

IUPAC2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(2-ethylhexyl)benzamide
SMILESCCCCC(CC)CNC(=O)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIInChI=1S/C18H23ClN4O3/c1-3-5-6-12(4-2)10-20-17(25)14-9-13(7-8-15(14)19)23-18(26)22-16(24)11-21-23/h7-9,11-12H,3-6,10H2,1-2H3,(H,20,25)(H,22,24,26)
InChIKeyQNBONRHBWWFPLO-UHFFFAOYSA-N
MW378.86 g/mol
LogP2.52
Rot. Bonds8

About 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(2-ethylhexyl)benzamide

2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(2-ethylhexyl)benzamide (PubChem CID 21093905) has the molecular formula C18H23ClN4O3 and a molecular weight of 378.86 g/mol. Its IUPAC name is 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(2-ethylhexyl)benzamide.

Molecular Properties

Compound Name2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(2-ethylhexyl)benzamide
PubChem CID21093905
Molecular FormulaC18H23ClN4O3
Molecular Weight378.86 g/mol
Exact Mass378.15
IUPAC Name2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(2-ethylhexyl)benzamide
SMILESCCCCC(CC)CNC(=O)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIInChI=1S/C18H23ClN4O3/c1-3-5-6-12(4-2)10-20-17(25)14-9-13(7-8-15(14)19)23-18(26)22-16(24)11-21-23/h7-9,11-12H,3-6,10H2,1-2H3,(H,20,25)(H,22,24,26)
InChIKeyQNBONRHBWWFPLO-UHFFFAOYSA-N
XLogP2.52
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(2-ethylhexyl)benzamide?
The IUPAC name of 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(2-ethylhexyl)benzamide (CID 21093905) is 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(2-ethylhexyl)benzamide.
What is the SMILES notation for 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(2-ethylhexyl)benzamide?
The canonical SMILES for 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(2-ethylhexyl)benzamide is CCCCC(CC)CNC(=O)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl.
What is the InChIKey of 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(2-ethylhexyl)benzamide?
The InChIKey is QNBONRHBWWFPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O3/c1-3-5-6-12(4-2)10-20-17(25)14-9-13(7-8-15(14)19)23-18(26)22-16(24)11-21-23/h7-9,11-12H,3-6,10H2,1-2H3,(H,20,25)(H,22,24,26).
What are the key properties of 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(2-ethylhexyl)benzamide?
2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(2-ethylhexyl)benzamide has a molecular weight of 378.86 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(2-ethylhexyl)benzamide is sourced from PubChem (CID 21093905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).