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

C5H4ClN7O2 — CID 1221663

IUPAC5-(3-chloro-1,2,4-triazol-1-yl)-1-methyl-3-nitro-1,2,4-triazole
SMILESCn1nc([N+](=O)[O-])nc1-n1cnc(Cl)n1
InChIInChI=1S/C5H4ClN7O2/c1-11-5(8-4(10-11)13(14)15)12-2-7-3(6)9-12/h2H,1H3
InChIKeyRPQIVKISMOOYQJ-UHFFFAOYSA-N
MW229.59 g/mol
LogP-0.04
Rot. Bonds2

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

5-(3-chloro-1,2,4-triazol-1-yl)-1-methyl-3-nitro-1,2,4-triazole (PubChem CID 1221663) has the molecular formula C5H4ClN7O2 and a molecular weight of 229.59 g/mol. Its IUPAC name is 5-(3-chloro-1,2,4-triazol-1-yl)-1-methyl-3-nitro-1,2,4-triazole.

Molecular Properties

Compound Name5-(3-chloro-1,2,4-triazol-1-yl)-1-methyl-3-nitro-1,2,4-triazole
PubChem CID1221663
Molecular FormulaC5H4ClN7O2
Molecular Weight229.59 g/mol
Exact Mass229.01
IUPAC Name5-(3-chloro-1,2,4-triazol-1-yl)-1-methyl-3-nitro-1,2,4-triazole
SMILESCn1nc([N+](=O)[O-])nc1-n1cnc(Cl)n1
InChIInChI=1S/C5H4ClN7O2/c1-11-5(8-4(10-11)13(14)15)12-2-7-3(6)9-12/h2H,1H3
InChIKeyRPQIVKISMOOYQJ-UHFFFAOYSA-N
XLogP-0.04
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.59
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 5-(3-chloro-1,2,4-triazol-1-yl)-1-methyl-3-nitro-1,2,4-triazole?
The IUPAC name of 5-(3-chloro-1,2,4-triazol-1-yl)-1-methyl-3-nitro-1,2,4-triazole (CID 1221663) is 5-(3-chloro-1,2,4-triazol-1-yl)-1-methyl-3-nitro-1,2,4-triazole.
What is the SMILES notation for 5-(3-chloro-1,2,4-triazol-1-yl)-1-methyl-3-nitro-1,2,4-triazole?
The canonical SMILES for 5-(3-chloro-1,2,4-triazol-1-yl)-1-methyl-3-nitro-1,2,4-triazole is Cn1nc([N+](=O)[O-])nc1-n1cnc(Cl)n1.
What is the InChIKey of 5-(3-chloro-1,2,4-triazol-1-yl)-1-methyl-3-nitro-1,2,4-triazole?
The InChIKey is RPQIVKISMOOYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClN7O2/c1-11-5(8-4(10-11)13(14)15)12-2-7-3(6)9-12/h2H,1H3.
What are the key properties of 5-(3-chloro-1,2,4-triazol-1-yl)-1-methyl-3-nitro-1,2,4-triazole?
5-(3-chloro-1,2,4-triazol-1-yl)-1-methyl-3-nitro-1,2,4-triazole has a molecular weight of 229.59 g/mol, XLogP of -0.04, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-1,2,4-triazol-1-yl)-1-methyl-3-nitro-1,2,4-triazole is sourced from PubChem (CID 1221663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).