N-(2,2-dinitropropyl)-3,5-dimethyl-1,2,4-triazol-4-amine

C7H12N6O4 — CID 171384787

IUPACN-(2,2-dinitropropyl)-3,5-dimethyl-1,2,4-triazol-4-amine
SMILESCc1nnc(C)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H12N6O4/c1-5-9-10-6(2)11(5)8-4-7(3,12(14)15)13(16)17/h8H,4H2,1-3H3
InChIKeyGLHVWXXFMWTIHA-UHFFFAOYSA-N
MW244.21 g/mol
LogP-0.29
Rot. Bonds5

About N-(2,2-dinitropropyl)-3,5-dimethyl-1,2,4-triazol-4-amine

N-(2,2-dinitropropyl)-3,5-dimethyl-1,2,4-triazol-4-amine (PubChem CID 171384787) has the molecular formula C7H12N6O4 and a molecular weight of 244.21 g/mol. Its IUPAC name is N-(2,2-dinitropropyl)-3,5-dimethyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-(2,2-dinitropropyl)-3,5-dimethyl-1,2,4-triazol-4-amine
PubChem CID171384787
Molecular FormulaC7H12N6O4
Molecular Weight244.21 g/mol
Exact Mass244.09
IUPAC NameN-(2,2-dinitropropyl)-3,5-dimethyl-1,2,4-triazol-4-amine
SMILESCc1nnc(C)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H12N6O4/c1-5-9-10-6(2)11(5)8-4-7(3,12(14)15)13(16)17/h8H,4H2,1-3H3
InChIKeyGLHVWXXFMWTIHA-UHFFFAOYSA-N
XLogP-0.29
TPSA129.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,2,4-Triazole, 3,5-diethyl-4-(2,2-dinitro)propylamino-
CID 171384056
1,2,4-Triazole, 4-(2,2-dinitro)propylamino-3,5-dipropyl-
CID 171384875
3,5-Bis(dinitromethyl)-1,2,4-triazole
CID 134821300
3-(1-azidoethyl)-5-nitro-1H-1,2,4-triazole
CID 137128077
3-(dinitromethyl)-5-nitro-1H-1,2,4-triazole
CID 141398163

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dinitropropyl)-3,5-dimethyl-1,2,4-triazol-4-amine?
The IUPAC name of N-(2,2-dinitropropyl)-3,5-dimethyl-1,2,4-triazol-4-amine (CID 171384787) is N-(2,2-dinitropropyl)-3,5-dimethyl-1,2,4-triazol-4-amine.
What is the SMILES notation for N-(2,2-dinitropropyl)-3,5-dimethyl-1,2,4-triazol-4-amine?
The canonical SMILES for N-(2,2-dinitropropyl)-3,5-dimethyl-1,2,4-triazol-4-amine is Cc1nnc(C)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N-(2,2-dinitropropyl)-3,5-dimethyl-1,2,4-triazol-4-amine?
The InChIKey is GLHVWXXFMWTIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N6O4/c1-5-9-10-6(2)11(5)8-4-7(3,12(14)15)13(16)17/h8H,4H2,1-3H3.
What are the key properties of N-(2,2-dinitropropyl)-3,5-dimethyl-1,2,4-triazol-4-amine?
N-(2,2-dinitropropyl)-3,5-dimethyl-1,2,4-triazol-4-amine has a molecular weight of 244.21 g/mol, XLogP of -0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dinitropropyl)-3,5-dimethyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 171384787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).