3-[(E)-(2-chlorophenyl)methylideneamino]-5-methyl-[1,2]oxazolo[5,4-d]triazin-4-one

C12H8ClN5O2 — CID 11415051

IUPAC3-[(E)-(2-chlorophenyl)methylideneamino]-5-methyl-[1,2]oxazolo[5,4-d]triazin-4-one
SMILESCc1noc2nnn(/N=C/c3ccccc3Cl)c(=O)c12
InChIInChI=1S/C12H8ClN5O2/c1-7-10-11(20-16-7)15-17-18(12(10)19)14-6-8-4-2-3-5-9(8)13/h2-6H,1H3/b14-6+
InChIKeyNPHSGCXEWGHJPF-MKMNVTDBSA-N
MW289.68 g/mol
LogP1.62
Rot. Bonds2

About 3-[(E)-(2-chlorophenyl)methylideneamino]-5-methyl-[1,2]oxazolo[5,4-d]triazin-4-one

3-[(E)-(2-chlorophenyl)methylideneamino]-5-methyl-[1,2]oxazolo[5,4-d]triazin-4-one (PubChem CID 11415051) has the molecular formula C12H8ClN5O2 and a molecular weight of 289.68 g/mol. Its IUPAC name is 3-[(E)-(2-chlorophenyl)methylideneamino]-5-methyl-[1,2]oxazolo[5,4-d]triazin-4-one.

Molecular Properties

Compound Name3-[(E)-(2-chlorophenyl)methylideneamino]-5-methyl-[1,2]oxazolo[5,4-d]triazin-4-one
PubChem CID11415051
Molecular FormulaC12H8ClN5O2
Molecular Weight289.68 g/mol
Exact Mass289.04
IUPAC Name3-[(E)-(2-chlorophenyl)methylideneamino]-5-methyl-[1,2]oxazolo[5,4-d]triazin-4-one
SMILESCc1noc2nnn(/N=C/c3ccccc3Cl)c(=O)c12
InChIInChI=1S/C12H8ClN5O2/c1-7-10-11(20-16-7)15-17-18(12(10)19)14-6-8-4-2-3-5-9(8)13/h2-6H,1H3/b14-6+
InChIKeyNPHSGCXEWGHJPF-MKMNVTDBSA-N
XLogP1.62
TPSA86.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.68
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-[4-[(2-chlorophenyl)methylideneamino]-3-methyl-1,2-oxazol-5-yl]ethenyl]phenol
CID 135837272
5-[(E)-(4-hydroxyphenyl)methylideneamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-one
CID 146000556
2-[(5-methyltetrazol-1-yl)iminomethyl]phenol
CID 173379410
(1R,2S,6S,7R)-4-[(Z)-(2-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98667378
(1R,2R,6S,7R)-4-[(Z)-(2-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 124544713
4-[(E)-(2-chlorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazol-5-one
CID 14874901
1-(2,3-dichlorophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
CID 3348065
1-(2-chlorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine
CID 3383332
(Z)-1-(2-chlorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine
CID 5373853
(E)-(2-chlorophenyl)methylidenehydrazine;ethane
CID 144988532
N-[(2-chlorophenyl)methylideneamino]-2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetamide
CID 4155202
N-[(2-chlorophenyl)methylideneamino]-2-(3-methyl-2-oxoquinoxalin-1-yl)acetamide
CID 75150430

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(2-chlorophenyl)methylideneamino]-5-methyl-[1,2]oxazolo[5,4-d]triazin-4-one?
The IUPAC name of 3-[(E)-(2-chlorophenyl)methylideneamino]-5-methyl-[1,2]oxazolo[5,4-d]triazin-4-one (CID 11415051) is 3-[(E)-(2-chlorophenyl)methylideneamino]-5-methyl-[1,2]oxazolo[5,4-d]triazin-4-one.
What is the SMILES notation for 3-[(E)-(2-chlorophenyl)methylideneamino]-5-methyl-[1,2]oxazolo[5,4-d]triazin-4-one?
The canonical SMILES for 3-[(E)-(2-chlorophenyl)methylideneamino]-5-methyl-[1,2]oxazolo[5,4-d]triazin-4-one is Cc1noc2nnn(/N=C/c3ccccc3Cl)c(=O)c12.
What is the InChIKey of 3-[(E)-(2-chlorophenyl)methylideneamino]-5-methyl-[1,2]oxazolo[5,4-d]triazin-4-one?
The InChIKey is NPHSGCXEWGHJPF-MKMNVTDBSA-N. The full InChI is InChI=1S/C12H8ClN5O2/c1-7-10-11(20-16-7)15-17-18(12(10)19)14-6-8-4-2-3-5-9(8)13/h2-6H,1H3/b14-6+.
What are the key properties of 3-[(E)-(2-chlorophenyl)methylideneamino]-5-methyl-[1,2]oxazolo[5,4-d]triazin-4-one?
3-[(E)-(2-chlorophenyl)methylideneamino]-5-methyl-[1,2]oxazolo[5,4-d]triazin-4-one has a molecular weight of 289.68 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(2-chlorophenyl)methylideneamino]-5-methyl-[1,2]oxazolo[5,4-d]triazin-4-one is sourced from PubChem (CID 11415051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).