N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide

C12H17N7O — CID 5424365

IUPACN-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
SMILESCCn1nc(C)c(/C=N/NC(=O)Cn2cncn2)c1C
InChIInChI=1S/C12H17N7O/c1-4-19-10(3)11(9(2)17-19)5-14-16-12(20)6-18-8-13-7-15-18/h5,7-8H,4,6H2,1-3H3,(H,16,20)/b14-5+
InChIKeyGKMFRIZUJZQHMF-LHHJGKSTSA-N
MW275.32 g/mol
LogP0.26
Rot. Bonds5

About N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide

N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 5424365) has the molecular formula C12H17N7O and a molecular weight of 275.32 g/mol. Its IUPAC name is N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID5424365
Molecular FormulaC12H17N7O
Molecular Weight275.32 g/mol
Exact Mass275.15
IUPAC NameN-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
SMILESCCn1nc(C)c(/C=N/NC(=O)Cn2cncn2)c1C
InChIInChI=1S/C12H17N7O/c1-4-19-10(3)11(9(2)17-19)5-14-16-12(20)6-18-8-13-7-15-18/h5,7-8H,4,6H2,1-3H3,(H,16,20)/b14-5+
InChIKeyGKMFRIZUJZQHMF-LHHJGKSTSA-N
XLogP0.26
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(5-aminotetrazol-2-yl)-N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 6884534
N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 6866652
2-(5-amino-1H-tetrazol-1-yl)-N'-[(E)-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylidene]acetohydrazide
CID 9616977
2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 56877804
2-(5-amino-1-tetrazolyl)-N-[(1-ethyl-3,5-dimethyl-4-pyrazolyl)methylideneamino]acetamide
CID 948010
2-{5-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide
CID 131946087
N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 119055840
N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 124855916
2-[5-[(4-Ethyl-3,5-dimethylpyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide
CID 131929750
N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 171130904
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 947994
2-(5-aminotetrazol-2-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 948145

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide (CID 5424365) is N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide is CCn1nc(C)c(/C=N/NC(=O)Cn2cncn2)c1C.
What is the InChIKey of N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is GKMFRIZUJZQHMF-LHHJGKSTSA-N. The full InChI is InChI=1S/C12H17N7O/c1-4-19-10(3)11(9(2)17-19)5-14-16-12(20)6-18-8-13-7-15-18/h5,7-8H,4,6H2,1-3H3,(H,16,20)/b14-5+.
What are the key properties of N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 275.32 g/mol, XLogP of 0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 5424365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).