1-(5-chloro-1H-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole

C4H2ClN7O2 — CID 3322778

IUPAC1-(5-chloro-1H-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole
SMILESO=[N+]([O-])c1ncn(-c2n[nH]c(Cl)n2)n1
InChIInChI=1S/C4H2ClN7O2/c5-2-7-4(9-8-2)11-1-6-3(10-11)12(13)14/h1H,(H,7,8,9)
InChIKeyBXIKJAWJJCXBQB-UHFFFAOYSA-N
MW215.56 g/mol
LogP-0.05
Rot. Bonds2

About 1-(5-chloro-1H-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole

1-(5-chloro-1H-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole (PubChem CID 3322778) has the molecular formula C4H2ClN7O2 and a molecular weight of 215.56 g/mol. Its IUPAC name is 1-(5-chloro-1H-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole.

Molecular Properties

Compound Name1-(5-chloro-1H-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole
PubChem CID3322778
Molecular FormulaC4H2ClN7O2
Molecular Weight215.56 g/mol
Exact Mass215.00
IUPAC Name1-(5-chloro-1H-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole
SMILESO=[N+]([O-])c1ncn(-c2n[nH]c(Cl)n2)n1
InChIInChI=1S/C4H2ClN7O2/c5-2-7-4(9-8-2)11-1-6-3(10-11)12(13)14/h1H,(H,7,8,9)
InChIKeyBXIKJAWJJCXBQB-UHFFFAOYSA-N
XLogP-0.05
TPSA115.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.56
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
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-(5-chloro-1H-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole?
The IUPAC name of 1-(5-chloro-1H-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole (CID 3322778) is 1-(5-chloro-1H-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole.
What is the SMILES notation for 1-(5-chloro-1H-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole?
The canonical SMILES for 1-(5-chloro-1H-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole is O=[N+]([O-])c1ncn(-c2n[nH]c(Cl)n2)n1.
What is the InChIKey of 1-(5-chloro-1H-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole?
The InChIKey is BXIKJAWJJCXBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2ClN7O2/c5-2-7-4(9-8-2)11-1-6-3(10-11)12(13)14/h1H,(H,7,8,9).
What are the key properties of 1-(5-chloro-1H-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole?
1-(5-chloro-1H-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole has a molecular weight of 215.56 g/mol, XLogP of -0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1H-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole is sourced from PubChem (CID 3322778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).