1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)-1,2,4-triazole

C9H12N6O2 — CID 66018336

IUPAC1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)-1,2,4-triazole
SMILESCCCc1nn(C)c(-n2cncn2)c1[N+](=O)[O-]
InChIInChI=1S/C9H12N6O2/c1-3-4-7-8(15(16)17)9(13(2)12-7)14-6-10-5-11-14/h5-6H,3-4H2,1-2H3
InChIKeyXOJRHZZDHXGMPJ-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.86
Rot. Bonds4

About 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)-1,2,4-triazole

1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)-1,2,4-triazole (PubChem CID 66018336) has the molecular formula C9H12N6O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)-1,2,4-triazole
PubChem CID66018336
Molecular FormulaC9H12N6O2
Molecular Weight236.23 g/mol
Exact Mass236.10
IUPAC Name1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)-1,2,4-triazole
SMILESCCCc1nn(C)c(-n2cncn2)c1[N+](=O)[O-]
InChIInChI=1S/C9H12N6O2/c1-3-4-7-8(15(16)17)9(13(2)12-7)14-6-10-5-11-14/h5-6H,3-4H2,1-2H3
InChIKeyXOJRHZZDHXGMPJ-UHFFFAOYSA-N
XLogP0.86
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)-1,2,4-triazole?
The IUPAC name of 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)-1,2,4-triazole (CID 66018336) is 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)-1,2,4-triazole.
What is the SMILES notation for 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)-1,2,4-triazole?
The canonical SMILES for 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)-1,2,4-triazole is CCCc1nn(C)c(-n2cncn2)c1[N+](=O)[O-].
What is the InChIKey of 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)-1,2,4-triazole?
The InChIKey is XOJRHZZDHXGMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O2/c1-3-4-7-8(15(16)17)9(13(2)12-7)14-6-10-5-11-14/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)-1,2,4-triazole?
1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)-1,2,4-triazole has a molecular weight of 236.23 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)-1,2,4-triazole is sourced from PubChem (CID 66018336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).