1-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazole

C5H4N6O2 — CID 58827931

IUPAC1-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazole
SMILESO=[N+]([O-])c1cn[nH]c1-n1cncn1
InChIInChI=1S/C5H4N6O2/c12-11(13)4-1-7-9-5(4)10-3-6-2-8-10/h1-3H,(H,7,9)
InChIKeyXWHSUJVTDHGJNA-UHFFFAOYSA-N
MW180.13 g/mol
LogP-0.10
Rot. Bonds2

About 1-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazole

1-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazole (PubChem CID 58827931) has the molecular formula C5H4N6O2 and a molecular weight of 180.13 g/mol. Its IUPAC name is 1-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazole
PubChem CID58827931
Molecular FormulaC5H4N6O2
Molecular Weight180.13 g/mol
Exact Mass180.04
IUPAC Name1-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazole
SMILESO=[N+]([O-])c1cn[nH]c1-n1cncn1
InChIInChI=1S/C5H4N6O2/c12-11(13)4-1-7-9-5(4)10-3-6-2-8-10/h1-3H,(H,7,9)
InChIKeyXWHSUJVTDHGJNA-UHFFFAOYSA-N
XLogP-0.10
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.13
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazole?
The IUPAC name of 1-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazole (CID 58827931) is 1-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazole.
What is the SMILES notation for 1-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazole?
The canonical SMILES for 1-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazole is O=[N+]([O-])c1cn[nH]c1-n1cncn1.
What is the InChIKey of 1-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazole?
The InChIKey is XWHSUJVTDHGJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N6O2/c12-11(13)4-1-7-9-5(4)10-3-6-2-8-10/h1-3H,(H,7,9).
What are the key properties of 1-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazole?
1-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazole has a molecular weight of 180.13 g/mol, XLogP of -0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazole is sourced from PubChem (CID 58827931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).