6-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4,5-tetrazin-3-amine

C15H16N8O — CID 170855926

IUPAC6-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4,5-tetrazin-3-amine
SMILESCOc1ccc(/C=N/Nc2nnc(-n3nc(C)cc3C)nn2)cc1
InChIInChI=1S/C15H16N8O/c1-10-8-11(2)23(22-10)15-20-18-14(19-21-15)17-16-9-12-4-6-13(24-3)7-5-12/h4-9H,1-3H3,(H,17,18,19)/b16-9+
InChIKeyFYFYQAVXEJFXHF-CXUHLZMHSA-N
MW324.35 g/mol
LogP1.52
Rot. Bonds5

About 6-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4,5-tetrazin-3-amine

6-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4,5-tetrazin-3-amine (PubChem CID 170855926) has the molecular formula C15H16N8O and a molecular weight of 324.35 g/mol. Its IUPAC name is 6-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4,5-tetrazin-3-amine.

Molecular Properties

Compound Name6-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4,5-tetrazin-3-amine
PubChem CID170855926
Molecular FormulaC15H16N8O
Molecular Weight324.35 g/mol
Exact Mass324.14
IUPAC Name6-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4,5-tetrazin-3-amine
SMILESCOc1ccc(/C=N/Nc2nnc(-n3nc(C)cc3C)nn2)cc1
InChIInChI=1S/C15H16N8O/c1-10-8-11(2)23(22-10)15-20-18-14(19-21-15)17-16-9-12-4-6-13(24-3)7-5-12/h4-9H,1-3H3,(H,17,18,19)/b16-9+
InChIKeyFYFYQAVXEJFXHF-CXUHLZMHSA-N
XLogP1.52
TPSA103.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-methylpyrimidin-4-amine
CID 5338791
6-(3,5-dimethylpyrazol-1-yl)-N-[(4-methoxyphenyl)methylideneamino]pyrimidin-4-amine
CID 3106990
N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(4-methoxyphenyl)methanimine
CID 4072667
4-N-(4-chlorophenyl)-2-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-methylpyrimidine-2,4-diamine
CID 143789926
2-N-[(Z)-[4-[(Z)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl]methylideneamino]-4-N-(4-methoxyphenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 6288005
4,6-bis(azepan-1-yl)-N-[(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine
CID 5186546
3-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 22693713
2-N,4-N-bis[(4-methoxyphenyl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine
CID 139976229
3,4-dichloro-N-[(4-methoxyphenyl)methylideneamino]aniline
CID 110840444
4-chloro-N-[(Z)-(4-methoxyphenyl)methylideneamino]phthalazin-1-amine
CID 5409694
2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135509497
2-[(Z)-[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol
CID 136700611

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4,5-tetrazin-3-amine?
The IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4,5-tetrazin-3-amine (CID 170855926) is 6-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4,5-tetrazin-3-amine.
What is the SMILES notation for 6-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4,5-tetrazin-3-amine?
The canonical SMILES for 6-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4,5-tetrazin-3-amine is COc1ccc(/C=N/Nc2nnc(-n3nc(C)cc3C)nn2)cc1.
What is the InChIKey of 6-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4,5-tetrazin-3-amine?
The InChIKey is FYFYQAVXEJFXHF-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H16N8O/c1-10-8-11(2)23(22-10)15-20-18-14(19-21-15)17-16-9-12-4-6-13(24-3)7-5-12/h4-9H,1-3H3,(H,17,18,19)/b16-9+.
What are the key properties of 6-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4,5-tetrazin-3-amine?
6-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4,5-tetrazin-3-amine has a molecular weight of 324.35 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4,5-tetrazin-3-amine is sourced from PubChem (CID 170855926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).