3-(2,2-dimethylpropyl)-4-nitro-2-propyl-3H-1,2,4-triazole

C10H20N4O2 — CID 69384600

IUPAC3-(2,2-dimethylpropyl)-4-nitro-2-propyl-3H-1,2,4-triazole
SMILESCCCN1N=CN([N+](=O)[O-])C1CC(C)(C)C
InChIInChI=1S/C10H20N4O2/c1-5-6-12-9(7-10(2,3)4)13(8-11-12)14(15)16/h8-9H,5-7H2,1-4H3
InChIKeyUBPXYHCROOJIQJ-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.91
Rot. Bonds4

About 3-(2,2-dimethylpropyl)-4-nitro-2-propyl-3H-1,2,4-triazole

3-(2,2-dimethylpropyl)-4-nitro-2-propyl-3H-1,2,4-triazole (PubChem CID 69384600) has the molecular formula C10H20N4O2 and a molecular weight of 228.30 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-4-nitro-2-propyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-4-nitro-2-propyl-3H-1,2,4-triazole
PubChem CID69384600
Molecular FormulaC10H20N4O2
Molecular Weight228.30 g/mol
Exact Mass228.16
IUPAC Name3-(2,2-dimethylpropyl)-4-nitro-2-propyl-3H-1,2,4-triazole
SMILESCCCN1N=CN([N+](=O)[O-])C1CC(C)(C)C
InChIInChI=1S/C10H20N4O2/c1-5-6-12-9(7-10(2,3)4)13(8-11-12)14(15)16/h8-9H,5-7H2,1-4H3
InChIKeyUBPXYHCROOJIQJ-UHFFFAOYSA-N
XLogP1.91
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-3-(2,2-dimethylpropyl)-2-propyl-3H-1,2,4-triazole
CID 69386376
3-tert-butyl-2-hexyl-4-nitro-3H-1,2,4-triazole
CID 69382853
2-hexyl-4-nitro-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 69386980
3-(2-methylpropyl)-4-nitro-2-propan-2-yl-3H-1,2,4-triazole
CID 69388146
2-ethyl-4-nitro-3H-1,2,4-triazole-3-carbonitrile
CID 69388041
2-methyl-4-nitro-3-(trichloromethyl)-3H-1,2,4-triazole
CID 69383501
4-bromo-3-(2,2-dimethylpropyl)-2-ethyl-3H-1,2,4-triazole
CID 87804736
4-nitro-2-propan-2-yl-3-(trichloromethyl)-3H-1,2,4-triazole
CID 69385667
4-butyl-3-tert-butyl-2-propyl-3H-1,2,4-triazole
CID 69384712
4-butyl-2-propyl-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 69383819
2-butyl-3-nitro-4-propan-2-yl-3H-1,2,4-triazole
CID 69404184
4-butyl-2-hexyl-3-nitro-3H-1,2,4-triazole
CID 69383296

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-4-nitro-2-propyl-3H-1,2,4-triazole?
The IUPAC name of 3-(2,2-dimethylpropyl)-4-nitro-2-propyl-3H-1,2,4-triazole (CID 69384600) is 3-(2,2-dimethylpropyl)-4-nitro-2-propyl-3H-1,2,4-triazole.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-4-nitro-2-propyl-3H-1,2,4-triazole?
The canonical SMILES for 3-(2,2-dimethylpropyl)-4-nitro-2-propyl-3H-1,2,4-triazole is CCCN1N=CN([N+](=O)[O-])C1CC(C)(C)C.
What is the InChIKey of 3-(2,2-dimethylpropyl)-4-nitro-2-propyl-3H-1,2,4-triazole?
The InChIKey is UBPXYHCROOJIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4O2/c1-5-6-12-9(7-10(2,3)4)13(8-11-12)14(15)16/h8-9H,5-7H2,1-4H3.
What are the key properties of 3-(2,2-dimethylpropyl)-4-nitro-2-propyl-3H-1,2,4-triazole?
3-(2,2-dimethylpropyl)-4-nitro-2-propyl-3H-1,2,4-triazole has a molecular weight of 228.30 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-4-nitro-2-propyl-3H-1,2,4-triazole is sourced from PubChem (CID 69384600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).