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

C12H9ClFN5O3 — CID 6865280

IUPACN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide
SMILESO=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/c1c(F)cccc1Cl
InChIInChI=1S/C12H9ClFN5O3/c13-7-2-1-3-8(14)6(7)5-15-18-10(20)4-9-11(21)16-12(22)19-17-9/h1-3,5H,4H2,(H,18,20)(H2,16,19,21,22)/b15-5+
InChIKeyWXDMRYGQJJBLTD-PJQLUOCWSA-N
MW325.69 g/mol
LogP-0.06
Rot. Bonds4

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

N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide (PubChem CID 6865280) has the molecular formula C12H9ClFN5O3 and a molecular weight of 325.69 g/mol. Its IUPAC name is N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide
PubChem CID6865280
Molecular FormulaC12H9ClFN5O3
Molecular Weight325.69 g/mol
Exact Mass325.04
IUPAC NameN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide
SMILESO=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/c1c(F)cccc1Cl
InChIInChI=1S/C12H9ClFN5O3/c13-7-2-1-3-8(14)6(7)5-15-18-10(20)4-9-11(21)16-12(22)19-17-9/h1-3,5H,4H2,(H,18,20)(H2,16,19,21,22)/b15-5+
InChIKeyWXDMRYGQJJBLTD-PJQLUOCWSA-N
XLogP-0.06
TPSA120.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.69
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[(E)-(3-chlorophenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide
CID 6862580
2-(3,5-dihydroxy-1,2,4-triazin-6-yl)-N'-[(1E)-3-phenylpropylidene]acetohydrazide
CID 9582574
2-(3,5-dihydroxy-1,2,4-triazin-6-yl)-N'-[(E)-phenylmethylidene]acetohydrazide
CID 6863844
(Z)-2-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-(2-fluorobenzylidene)acetohydrazide
CID 5344058
(E)-2-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-(4-(trifluoromethyl)benzylidene)acetohydrazide
CID 5346859
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(Z)-(4-fluorophenyl)methylideneamino]propanamide
CID 5398286
3-(3,5-dihydroxy-1,2,4-triazin-6-yl)-N'-[(E)-(4-fluorophenyl)methylidene]propanehydrazide
CID 6862581
2-(3,5-dihydroxy-1,2,4-triazin-6-yl)-N'-[(E)-(4-fluorophenyl)methylidene]acetohydrazide
CID 6862582
(E)-N'-(2-chloro-6-fluorobenzylidene)-3-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)propanehydrazide
CID 6862661
3-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135802496
2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide
CID 5710739
2-(3,5-dihydroxy-1,2,4-triazin-6-yl)-N'-[(1E,2E)-3-phenylprop-2-en-1-ylidene]acetohydrazide
CID 6863868

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide?
The IUPAC name of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide (CID 6865280) is N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide.
What is the SMILES notation for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide?
The canonical SMILES for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide is O=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/c1c(F)cccc1Cl.
What is the InChIKey of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide?
The InChIKey is WXDMRYGQJJBLTD-PJQLUOCWSA-N. The full InChI is InChI=1S/C12H9ClFN5O3/c13-7-2-1-3-8(14)6(7)5-15-18-10(20)4-9-11(21)16-12(22)19-17-9/h1-3,5H,4H2,(H,18,20)(H2,16,19,21,22)/b15-5+.
What are the key properties of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide?
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide has a molecular weight of 325.69 g/mol, XLogP of -0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide is sourced from PubChem (CID 6865280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).