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

C5H5N7O2 — CID 12570974

IUPAC1-methyl-3-nitro-5-(1,2,4-triazol-1-yl)-1,2,4-triazole
SMILESCn1nc([N+](=O)[O-])nc1-n1cncn1
InChIInChI=1S/C5H5N7O2/c1-10-5(11-3-6-2-7-11)8-4(9-10)12(13)14/h2-3H,1H3
InChIKeyPVZPMHMEGVKPPV-UHFFFAOYSA-N
MW195.14 g/mol
LogP-0.70
Rot. Bonds2

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

1-methyl-3-nitro-5-(1,2,4-triazol-1-yl)-1,2,4-triazole (PubChem CID 12570974) has the molecular formula C5H5N7O2 and a molecular weight of 195.14 g/mol. Its IUPAC name is 1-methyl-3-nitro-5-(1,2,4-triazol-1-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-3-nitro-5-(1,2,4-triazol-1-yl)-1,2,4-triazole
PubChem CID12570974
Molecular FormulaC5H5N7O2
Molecular Weight195.14 g/mol
Exact Mass195.05
IUPAC Name1-methyl-3-nitro-5-(1,2,4-triazol-1-yl)-1,2,4-triazole
SMILESCn1nc([N+](=O)[O-])nc1-n1cncn1
InChIInChI=1S/C5H5N7O2/c1-10-5(11-3-6-2-7-11)8-4(9-10)12(13)14/h2-3H,1H3
InChIKeyPVZPMHMEGVKPPV-UHFFFAOYSA-N
XLogP-0.70
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.14
LogP ≤ 5-0.70
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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Related Compounds

5-(3-chloro-1,2,4-triazol-1-yl)-1-methyl-3-nitro-1,2,4-triazole
CID 1221663
2-methyl-5-nitro-1,2,4-triazole-3-carboxylic acid
CID 14806194
1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)-1,2,4-triazole
CID 66018336
(1R)-1-[4-nitro-5-(1,2,4-triazol-1-yl)thiophen-2-yl]ethanol
CID 103942106
(5-methyl-3-nitro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69381390
1-(5-methyl-2-nitrophenyl)-1,2,4-triazole
CID 71289883
5-cyclopropyl-1-methyl-3-nitro-1,2,4-triazole
CID 167529750
4-benzyl-1-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperidine
CID 3781447
4-nitro-5-(1,2,4-triazol-1-yl)-1,3-benzothiazole
CID 63812336
1-(3-ethoxy-2-nitrophenyl)-1,2,4-triazole
CID 113393202
(1R)-N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 9284992
[5-nitro-6-(1,2,4-triazol-1-yl)-2-pyridinyl]hydrazine
CID 80902448

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-nitro-5-(1,2,4-triazol-1-yl)-1,2,4-triazole?
The IUPAC name of 1-methyl-3-nitro-5-(1,2,4-triazol-1-yl)-1,2,4-triazole (CID 12570974) is 1-methyl-3-nitro-5-(1,2,4-triazol-1-yl)-1,2,4-triazole.
What is the SMILES notation for 1-methyl-3-nitro-5-(1,2,4-triazol-1-yl)-1,2,4-triazole?
The canonical SMILES for 1-methyl-3-nitro-5-(1,2,4-triazol-1-yl)-1,2,4-triazole is Cn1nc([N+](=O)[O-])nc1-n1cncn1.
What is the InChIKey of 1-methyl-3-nitro-5-(1,2,4-triazol-1-yl)-1,2,4-triazole?
The InChIKey is PVZPMHMEGVKPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N7O2/c1-10-5(11-3-6-2-7-11)8-4(9-10)12(13)14/h2-3H,1H3.
What are the key properties of 1-methyl-3-nitro-5-(1,2,4-triazol-1-yl)-1,2,4-triazole?
1-methyl-3-nitro-5-(1,2,4-triazol-1-yl)-1,2,4-triazole has a molecular weight of 195.14 g/mol, XLogP of -0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-nitro-5-(1,2,4-triazol-1-yl)-1,2,4-triazole is sourced from PubChem (CID 12570974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).