2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide

C19H17FN6O4 — CID 110338704

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESO=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C19H17FN6O4/c20-14-5-1-13(2-6-14)11-30-15-7-3-12(4-8-15)9-22-24-16(27)10-21-17-18(28)23-19(29)26-25-17/h1-9H,10-11H2,(H,21,25)(H,24,27)(H2,23,26,28,29)/b22-9+
InChIKeyRINRZJCTCAKITH-LSFURLLWSA-N
MW412.38 g/mol
LogP0.74
Rot. Bonds8

About 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 110338704) has the molecular formula C19H17FN6O4 and a molecular weight of 412.38 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
PubChem CID110338704
Molecular FormulaC19H17FN6O4
Molecular Weight412.38 g/mol
Exact Mass412.13
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESO=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C19H17FN6O4/c20-14-5-1-13(2-6-14)11-30-15-7-3-12(4-8-15)9-22-24-16(27)10-21-17-18(28)23-19(29)26-25-17/h1-9H,10-11H2,(H,21,25)(H,24,27)(H2,23,26,28,29)/b22-9+
InChIKeyRINRZJCTCAKITH-LSFURLLWSA-N
XLogP0.74
TPSA141.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 110337447
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 687805
[4-[(E)-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 110341117
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 110337000
N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
CID 687606
N-[[4-(diethylamino)phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
CID 1181956
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
CID 135412127
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
CID 5392925
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136732637
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 6864470
4-[[4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126242674
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-ethylphenyl)methylideneamino]propanamide
CID 110511621

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 110338704) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide is O=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(OCc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide?
The InChIKey is RINRZJCTCAKITH-LSFURLLWSA-N. The full InChI is InChI=1S/C19H17FN6O4/c20-14-5-1-13(2-6-14)11-30-15-7-3-12(4-8-15)9-22-24-16(27)10-21-17-18(28)23-19(29)26-25-17/h1-9H,10-11H2,(H,21,25)(H,24,27)(H2,23,26,28,29)/b22-9+.
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 412.38 g/mol, XLogP of 0.74, 8 rotatable bonds, 4 hydrogen bond donors, and 7 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)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 110338704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).