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

C12H10ClN5O3 — CID 6862580

IUPACN-[(E)-(3-chlorophenyl)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/c1cccc(Cl)c1
InChIInChI=1S/C12H10ClN5O3/c13-8-3-1-2-7(4-8)6-14-17-10(19)5-9-11(20)15-12(21)18-16-9/h1-4,6H,5H2,(H,17,19)(H2,15,18,20,21)/b14-6+
InChIKeyFONVCKBCUZAWTE-MKMNVTDBSA-N
MW307.70 g/mol
LogP-0.20
Rot. Bonds4

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

N-[(E)-(3-chlorophenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide (PubChem CID 6862580) has the molecular formula C12H10ClN5O3 and a molecular weight of 307.70 g/mol. Its IUPAC name is N-[(E)-(3-chlorophenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(3-chlorophenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide
PubChem CID6862580
Molecular FormulaC12H10ClN5O3
Molecular Weight307.70 g/mol
Exact Mass307.05
IUPAC NameN-[(E)-(3-chlorophenyl)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/c1cccc(Cl)c1
InChIInChI=1S/C12H10ClN5O3/c13-8-3-1-2-7(4-8)6-14-17-10(19)5-9-11(20)15-12(21)18-16-9/h1-4,6H,5H2,(H,17,19)(H2,15,18,20,21)/b14-6+
InChIKeyFONVCKBCUZAWTE-MKMNVTDBSA-N
XLogP-0.20
TPSA120.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 5-0.20
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

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
N'-[(E)-(2-chloro-6-fluorophenyl)methylidene]-2-(3,5-dihydroxy-1,2,4-triazin-6-yl)acetohydrazide
CID 6865280
3-(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-YL)-N'-[(E)-phenylmethylidene]propanehydrazide
CID 6863872
(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
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
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
2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(2-fluorophenyl)methylideneamino]acetamide
CID 687669
N-[(2-chloro-6-fluorophenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide
CID 687688

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-chlorophenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide?
The IUPAC name of N-[(E)-(3-chlorophenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide (CID 6862580) is N-[(E)-(3-chlorophenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide.
What is the SMILES notation for N-[(E)-(3-chlorophenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide?
The canonical SMILES for N-[(E)-(3-chlorophenyl)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/c1cccc(Cl)c1.
What is the InChIKey of N-[(E)-(3-chlorophenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide?
The InChIKey is FONVCKBCUZAWTE-MKMNVTDBSA-N. The full InChI is InChI=1S/C12H10ClN5O3/c13-8-3-1-2-7(4-8)6-14-17-10(19)5-9-11(20)15-12(21)18-16-9/h1-4,6H,5H2,(H,17,19)(H2,15,18,20,21)/b14-6+.
What are the key properties of N-[(E)-(3-chlorophenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide?
N-[(E)-(3-chlorophenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide has a molecular weight of 307.70 g/mol, XLogP of -0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-chlorophenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide is sourced from PubChem (CID 6862580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).