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

C15H17ClN4O3 — CID 21093816

IUPAC2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-pentylbenzamide
SMILESCCCCCNC(=O)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIInChI=1S/C15H17ClN4O3/c1-2-3-4-7-17-14(22)11-8-10(5-6-12(11)16)20-15(23)19-13(21)9-18-20/h5-6,8-9H,2-4,7H2,1H3,(H,17,22)(H,19,21,23)
InChIKeyQXFYAUMFJUGXTJ-UHFFFAOYSA-N
MW336.78 g/mol
LogP1.49
Rot. Bonds6

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

2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-pentylbenzamide (PubChem CID 21093816) has the molecular formula C15H17ClN4O3 and a molecular weight of 336.78 g/mol. Its IUPAC name is 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-pentylbenzamide.

Molecular Properties

Compound Name2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-pentylbenzamide
PubChem CID21093816
Molecular FormulaC15H17ClN4O3
Molecular Weight336.78 g/mol
Exact Mass336.10
IUPAC Name2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-pentylbenzamide
SMILESCCCCCNC(=O)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIInChI=1S/C15H17ClN4O3/c1-2-3-4-7-17-14(22)11-8-10(5-6-12(11)16)20-15(23)19-13(21)9-18-20/h5-6,8-9H,2-4,7H2,1H3,(H,17,22)(H,19,21,23)
InChIKeyQXFYAUMFJUGXTJ-UHFFFAOYSA-N
XLogP1.49
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 51.49
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-pentylbenzamide?
The IUPAC name of 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-pentylbenzamide (CID 21093816) is 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-pentylbenzamide.
What is the SMILES notation for 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-pentylbenzamide?
The canonical SMILES for 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-pentylbenzamide is CCCCCNC(=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-pentylbenzamide?
The InChIKey is QXFYAUMFJUGXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O3/c1-2-3-4-7-17-14(22)11-8-10(5-6-12(11)16)20-15(23)19-13(21)9-18-20/h5-6,8-9H,2-4,7H2,1H3,(H,17,22)(H,19,21,23).
What are the key properties of 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-pentylbenzamide?
2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-pentylbenzamide has a molecular weight of 336.78 g/mol, XLogP of 1.49, 6 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-pentylbenzamide is sourced from PubChem (CID 21093816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).