2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]acetamide

C19H24N6O5 — CID 110511749

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]acetamide
SMILESCCCCCCOc1ccccc1C(=O)/C=N/NC(=O)CNc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C19H24N6O5/c1-2-3-4-7-10-30-15-9-6-5-8-13(15)14(26)11-21-23-16(27)12-20-17-18(28)22-19(29)25-24-17/h5-6,8-9,11H,2-4,7,10,12H2,1H3,(H,20,24)(H,23,27)(H2,22,25,28,29)/b21-11+
InChIKeyYUOHEWUJRFHRCJ-SRZZPIQSSA-N
MW416.44 g/mol
LogP0.81
Rot. Bonds12

About 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]acetamide

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]acetamide (PubChem CID 110511749) has the molecular formula C19H24N6O5 and a molecular weight of 416.44 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]acetamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]acetamide
PubChem CID110511749
Molecular FormulaC19H24N6O5
Molecular Weight416.44 g/mol
Exact Mass416.18
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]acetamide
SMILESCCCCCCOc1ccccc1C(=O)/C=N/NC(=O)CNc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C19H24N6O5/c1-2-3-4-7-10-30-15-9-6-5-8-13(15)14(26)11-21-23-16(27)12-20-17-18(28)22-19(29)25-24-17/h5-6,8-9,11H,2-4,7,10,12H2,1H3,(H,20,24)(H,23,27)(H2,22,25,28,29)/b21-11+
InChIKeyYUOHEWUJRFHRCJ-SRZZPIQSSA-N
XLogP0.81
TPSA158.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]acetamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]acetamide (CID 110511749) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]acetamide.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]acetamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]acetamide is CCCCCCOc1ccccc1C(=O)/C=N/NC(=O)CNc1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]acetamide?
The InChIKey is YUOHEWUJRFHRCJ-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H24N6O5/c1-2-3-4-7-10-30-15-9-6-5-8-13(15)14(26)11-21-23-16(27)12-20-17-18(28)22-19(29)25-24-17/h5-6,8-9,11H,2-4,7,10,12H2,1H3,(H,20,24)(H,23,27)(H2,22,25,28,29)/b21-11+.
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]acetamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]acetamide has a molecular weight of 416.44 g/mol, XLogP of 0.81, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]acetamide is sourced from PubChem (CID 110511749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).