1-(4-nitropyrazol-1-yl)-1,2,4-triazole

C5H4N6O2 — CID 141178933

IUPAC1-(4-nitropyrazol-1-yl)-1,2,4-triazole
SMILESO=[N+]([O-])c1cnn(-n2cncn2)c1
InChIInChI=1S/C5H4N6O2/c12-11(13)5-1-7-9(2-5)10-4-6-3-8-10/h1-4H
InChIKeyWYCARBNGSFECHK-UHFFFAOYSA-N
MW180.13 g/mol
LogP-0.31
Rot. Bonds2

About 1-(4-nitropyrazol-1-yl)-1,2,4-triazole

1-(4-nitropyrazol-1-yl)-1,2,4-triazole (PubChem CID 141178933) has the molecular formula C5H4N6O2 and a molecular weight of 180.13 g/mol. Its IUPAC name is 1-(4-nitropyrazol-1-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-nitropyrazol-1-yl)-1,2,4-triazole
PubChem CID141178933
Molecular FormulaC5H4N6O2
Molecular Weight180.13 g/mol
Exact Mass180.04
IUPAC Name1-(4-nitropyrazol-1-yl)-1,2,4-triazole
SMILESO=[N+]([O-])c1cnn(-n2cncn2)c1
InChIInChI=1S/C5H4N6O2/c12-11(13)5-1-7-9(2-5)10-4-6-3-8-10/h1-4H
InChIKeyWYCARBNGSFECHK-UHFFFAOYSA-N
XLogP-0.31
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.13
LogP ≤ 5-0.31
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'}

Analyze 1-(4-nitropyrazol-1-yl)-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-nitropyrazol-1-yl)piperidine;hydrochloride
CID 155191706
2-(4-nitropyrazol-1-yl)ethanamine
CID 7017136
4-nitro-1-phenylpyrazole
CID 2755894
2,5-dichloro-4-(4-nitropyrazol-1-yl)pyrimidine
CID 170551654
5-nitro-2-(1,2,4-triazol-1-yl)benzoic acid
CID 16789625
5-chloro-2-(4-nitropyrazol-1-yl)pyrimidine
CID 71974226
5-nitro-2-(4-nitropyrazol-1-yl)pyridine
CID 12602756
1-butyl-4-nitropyrazole
CID 50999673
[1-(4-nitropyrazol-1-yl)cyclopropyl]methanol
CID 91619134
fluoroethane;1-(2-fluoroethyl)-4-nitropyrazole
CID 176710740
N-hydroxy-2-(4-nitropyrazol-1-yl)acetamide
CID 131036166
3-[(4-nitropyrazol-1-yl)methyl]pyridine
CID 167777500

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitropyrazol-1-yl)-1,2,4-triazole?
The IUPAC name of 1-(4-nitropyrazol-1-yl)-1,2,4-triazole (CID 141178933) is 1-(4-nitropyrazol-1-yl)-1,2,4-triazole.
What is the SMILES notation for 1-(4-nitropyrazol-1-yl)-1,2,4-triazole?
The canonical SMILES for 1-(4-nitropyrazol-1-yl)-1,2,4-triazole is O=[N+]([O-])c1cnn(-n2cncn2)c1.
What is the InChIKey of 1-(4-nitropyrazol-1-yl)-1,2,4-triazole?
The InChIKey is WYCARBNGSFECHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N6O2/c12-11(13)5-1-7-9(2-5)10-4-6-3-8-10/h1-4H.
What are the key properties of 1-(4-nitropyrazol-1-yl)-1,2,4-triazole?
1-(4-nitropyrazol-1-yl)-1,2,4-triazole has a molecular weight of 180.13 g/mol, XLogP of -0.31, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitropyrazol-1-yl)-1,2,4-triazole is sourced from PubChem (CID 141178933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).