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

C12H17N7O — CID 947994

IUPACN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
SMILESCCn1nc(C)c(C=NNC(=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)
InChIKeyGKMFRIZUJZQHMF-UHFFFAOYSA-N
MW275.32 g/mol
LogP0.26
Rot. Bonds5

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

N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 947994) has the molecular formula C12H17N7O and a molecular weight of 275.32 g/mol. Its IUPAC name is N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID947994
Molecular FormulaC12H17N7O
Molecular Weight275.32 g/mol
Exact Mass275.15
IUPAC NameN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
SMILESCCn1nc(C)c(C=NNC(=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)
InChIKeyGKMFRIZUJZQHMF-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide (CID 947994) is N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide is CCn1nc(C)c(C=NNC(=O)Cn2cncn2)c1C.
What is the InChIKey of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is GKMFRIZUJZQHMF-UHFFFAOYSA-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).
What are the key properties of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
N-[(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-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 947994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).