3-nitro-2,4-di(propan-2-yl)-3H-1,2,4-triazole

C8H16N4O2 — CID 69381577

IUPAC3-nitro-2,4-di(propan-2-yl)-3H-1,2,4-triazole
SMILESCC(C)N1C=NN(C(C)C)C1[N+](=O)[O-]
InChIInChI=1S/C8H16N4O2/c1-6(2)10-5-9-11(7(3)4)8(10)12(13)14/h5-8H,1-4H3
InChIKeyARKPBBOFDRSYCP-UHFFFAOYSA-N
MW200.24 g/mol
LogP0.92
Rot. Bonds3

About 3-nitro-2,4-di(propan-2-yl)-3H-1,2,4-triazole

3-nitro-2,4-di(propan-2-yl)-3H-1,2,4-triazole (PubChem CID 69381577) has the molecular formula C8H16N4O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is 3-nitro-2,4-di(propan-2-yl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name3-nitro-2,4-di(propan-2-yl)-3H-1,2,4-triazole
PubChem CID69381577
Molecular FormulaC8H16N4O2
Molecular Weight200.24 g/mol
Exact Mass200.13
IUPAC Name3-nitro-2,4-di(propan-2-yl)-3H-1,2,4-triazole
SMILESCC(C)N1C=NN(C(C)C)C1[N+](=O)[O-]
InChIInChI=1S/C8H16N4O2/c1-6(2)10-5-9-11(7(3)4)8(10)12(13)14/h5-8H,1-4H3
InChIKeyARKPBBOFDRSYCP-UHFFFAOYSA-N
XLogP0.92
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-nitro-2,4-di(propan-2-yl)-3H-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

4-bromo-3-nitro-2-propan-2-yl-3H-1,2,4-triazole
CID 87804115
3-nitro-2-propan-2-yl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69381761
2-butyl-3-nitro-4-propan-2-yl-3H-1,2,4-triazole
CID 69404184
4-nitro-2-propan-2-yl-3-(trichloromethyl)-3H-1,2,4-triazole
CID 69385667
3-(2-methylpropyl)-4-nitro-2-propan-2-yl-3H-1,2,4-triazole
CID 69388146
4-nitro-2-propan-2-yl-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 69383652
2-methyl-3-nitro-4-(trifluoromethyl)-3H-1,2,4-triazole
CID 69381608
5-nitro-1-propan-2-ylpyrazole-4-carboxylic acid
CID 146680478
1-methyl-4-(3-methyl-2-nitrobut-1-enyl)pyrazole
CID 115347637
2-butyl-4-chloro-3-nitro-3H-1,2,4-triazole
CID 87805097
4-butyl-2-hexyl-3-nitro-3H-1,2,4-triazole
CID 69383296
2-chloro-5-nitro-1-propan-2-yl-2H-pyridine
CID 141406580

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2,4-di(propan-2-yl)-3H-1,2,4-triazole?
The IUPAC name of 3-nitro-2,4-di(propan-2-yl)-3H-1,2,4-triazole (CID 69381577) is 3-nitro-2,4-di(propan-2-yl)-3H-1,2,4-triazole.
What is the SMILES notation for 3-nitro-2,4-di(propan-2-yl)-3H-1,2,4-triazole?
The canonical SMILES for 3-nitro-2,4-di(propan-2-yl)-3H-1,2,4-triazole is CC(C)N1C=NN(C(C)C)C1[N+](=O)[O-].
What is the InChIKey of 3-nitro-2,4-di(propan-2-yl)-3H-1,2,4-triazole?
The InChIKey is ARKPBBOFDRSYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O2/c1-6(2)10-5-9-11(7(3)4)8(10)12(13)14/h5-8H,1-4H3.
What are the key properties of 3-nitro-2,4-di(propan-2-yl)-3H-1,2,4-triazole?
3-nitro-2,4-di(propan-2-yl)-3H-1,2,4-triazole has a molecular weight of 200.24 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2,4-di(propan-2-yl)-3H-1,2,4-triazole is sourced from PubChem (CID 69381577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).