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

C16H19ClN4O3 — CID 21093814

IUPAC2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-hexylbenzamide
SMILESCCCCCCNC(=O)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIInChI=1S/C16H19ClN4O3/c1-2-3-4-5-8-18-15(23)12-9-11(6-7-13(12)17)21-16(24)20-14(22)10-19-21/h6-7,9-10H,2-5,8H2,1H3,(H,18,23)(H,20,22,24)
InChIKeyAVXMCRMRXVBJIW-UHFFFAOYSA-N
MW350.81 g/mol
LogP1.88
Rot. Bonds7

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

2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-hexylbenzamide (PubChem CID 21093814) has the molecular formula C16H19ClN4O3 and a molecular weight of 350.81 g/mol. Its IUPAC name is 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-hexylbenzamide.

Molecular Properties

Compound Name2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-hexylbenzamide
PubChem CID21093814
Molecular FormulaC16H19ClN4O3
Molecular Weight350.81 g/mol
Exact Mass350.11
IUPAC Name2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-hexylbenzamide
SMILESCCCCCCNC(=O)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIInChI=1S/C16H19ClN4O3/c1-2-3-4-5-8-18-15(23)12-9-11(6-7-13(12)17)21-16(24)20-14(22)10-19-21/h6-7,9-10H,2-5,8H2,1H3,(H,18,23)(H,20,22,24)
InChIKeyAVXMCRMRXVBJIW-UHFFFAOYSA-N
XLogP1.88
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-hexylbenzamide?
The IUPAC name of 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-hexylbenzamide (CID 21093814) is 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-hexylbenzamide.
What is the SMILES notation for 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-hexylbenzamide?
The canonical SMILES for 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-hexylbenzamide is CCCCCCNC(=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-hexylbenzamide?
The InChIKey is AVXMCRMRXVBJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3/c1-2-3-4-5-8-18-15(23)12-9-11(6-7-13(12)17)21-16(24)20-14(22)10-19-21/h6-7,9-10H,2-5,8H2,1H3,(H,18,23)(H,20,22,24).
What are the key properties of 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-hexylbenzamide?
2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-hexylbenzamide has a molecular weight of 350.81 g/mol, XLogP of 1.88, 7 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-hexylbenzamide is sourced from PubChem (CID 21093814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).