1-[(E)-(4-fluorophenyl)methylideneamino]-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea

C12H13FN6O2 — CID 138495272

IUPAC1-[(E)-(4-fluorophenyl)methylideneamino]-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea
SMILESCC1=NNC(=O)N(NC(=O)N/N=C/c2ccc(F)cc2)C1
InChIInChI=1S/C12H13FN6O2/c1-8-7-19(12(21)17-15-8)18-11(20)16-14-6-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,17,21)(H2,16,18,20)/b14-6+
InChIKeyNTRLCKWULMIKTG-MKMNVTDBSA-N
MW292.27 g/mol
LogP0.77
Rot. Bonds3

About 1-[(E)-(4-fluorophenyl)methylideneamino]-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea

1-[(E)-(4-fluorophenyl)methylideneamino]-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea (PubChem CID 138495272) has the molecular formula C12H13FN6O2 and a molecular weight of 292.27 g/mol. Its IUPAC name is 1-[(E)-(4-fluorophenyl)methylideneamino]-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea.

Molecular Properties

Compound Name1-[(E)-(4-fluorophenyl)methylideneamino]-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea
PubChem CID138495272
Molecular FormulaC12H13FN6O2
Molecular Weight292.27 g/mol
Exact Mass292.11
IUPAC Name1-[(E)-(4-fluorophenyl)methylideneamino]-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea
SMILESCC1=NNC(=O)N(NC(=O)N/N=C/c2ccc(F)cc2)C1
InChIInChI=1S/C12H13FN6O2/c1-8-7-19(12(21)17-15-8)18-11(20)16-14-6-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,17,21)(H2,16,18,20)/b14-6+
InChIKeyNTRLCKWULMIKTG-MKMNVTDBSA-N
XLogP0.77
TPSA98.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-[(Z)-(4-fluorophenyl)methylideneamino]-3-[(4-fluorophenyl)methylideneamino]urea
CID 5383880
N-[(Z)-(4-fluorophenyl)methylideneamino]-4-methylbenzamide
CID 5405739
4-fluoro-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide
CID 5333155
4-fluoro-N-[(Z)-(4-fluorophenyl)methylideneamino]benzamide
CID 5394348
N'-[(Z)-(4-fluorophenyl)methylideneamino]-N-methyloxamide
CID 94844116
S-[2-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)carbamoyl]hydrazinyl] N-ethylcarbamothioate
CID 141494899
1-[(4-fluorophenyl)methylideneamino]-3-methylthiourea
CID 3426780
1-[(Z)-(4-hydroxyphenyl)methylideneamino]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
CID 135408538
2-[(4-fluorophenyl)carbamoylamino]-N-[(4-methylphenyl)methylideneamino]acetamide
CID 4052582
1-ethyl-3-[[4-(4-fluorophenoxy)phenyl]methylideneamino]urea
CID 54299354
N-[(4-fluorophenyl)methylideneamino]benzamide
CID 724426
N,N'-bis[(Z)-(4-fluorophenyl)methylideneamino]decanediamide
CID 6277081

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-fluorophenyl)methylideneamino]-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea?
The IUPAC name of 1-[(E)-(4-fluorophenyl)methylideneamino]-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea (CID 138495272) is 1-[(E)-(4-fluorophenyl)methylideneamino]-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea.
What is the SMILES notation for 1-[(E)-(4-fluorophenyl)methylideneamino]-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea?
The canonical SMILES for 1-[(E)-(4-fluorophenyl)methylideneamino]-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea is CC1=NNC(=O)N(NC(=O)N/N=C/c2ccc(F)cc2)C1.
What is the InChIKey of 1-[(E)-(4-fluorophenyl)methylideneamino]-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea?
The InChIKey is NTRLCKWULMIKTG-MKMNVTDBSA-N. The full InChI is InChI=1S/C12H13FN6O2/c1-8-7-19(12(21)17-15-8)18-11(20)16-14-6-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,17,21)(H2,16,18,20)/b14-6+.
What are the key properties of 1-[(E)-(4-fluorophenyl)methylideneamino]-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea?
1-[(E)-(4-fluorophenyl)methylideneamino]-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea has a molecular weight of 292.27 g/mol, XLogP of 0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-fluorophenyl)methylideneamino]-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea is sourced from PubChem (CID 138495272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).