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

C11H20N6O4 — CID 171384875

IUPACN-(2,2-dinitropropyl)-3,5-dipropyl-1,2,4-triazol-4-amine
SMILESCCCc1nnc(CCC)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C11H20N6O4/c1-4-6-9-13-14-10(7-5-2)15(9)12-8-11(3,16(18)19)17(20)21/h12H,4-8H2,1-3H3
InChIKeyXSQLJTOCEOQKMW-UHFFFAOYSA-N
MW300.32 g/mol
LogP1.00
Rot. Bonds9

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

N-(2,2-dinitropropyl)-3,5-dipropyl-1,2,4-triazol-4-amine (PubChem CID 171384875) has the molecular formula C11H20N6O4 and a molecular weight of 300.32 g/mol. Its IUPAC name is N-(2,2-dinitropropyl)-3,5-dipropyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-(2,2-dinitropropyl)-3,5-dipropyl-1,2,4-triazol-4-amine
PubChem CID171384875
Molecular FormulaC11H20N6O4
Molecular Weight300.32 g/mol
Exact Mass300.15
IUPAC NameN-(2,2-dinitropropyl)-3,5-dipropyl-1,2,4-triazol-4-amine
SMILESCCCc1nnc(CCC)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C11H20N6O4/c1-4-6-9-13-14-10(7-5-2)15(9)12-8-11(3,16(18)19)17(20)21/h12H,4-8H2,1-3H3
InChIKeyXSQLJTOCEOQKMW-UHFFFAOYSA-N
XLogP1.00
TPSA129.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.00
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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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dinitropropyl)-3,5-dipropyl-1,2,4-triazol-4-amine?
The IUPAC name of N-(2,2-dinitropropyl)-3,5-dipropyl-1,2,4-triazol-4-amine (CID 171384875) is N-(2,2-dinitropropyl)-3,5-dipropyl-1,2,4-triazol-4-amine.
What is the SMILES notation for N-(2,2-dinitropropyl)-3,5-dipropyl-1,2,4-triazol-4-amine?
The canonical SMILES for N-(2,2-dinitropropyl)-3,5-dipropyl-1,2,4-triazol-4-amine is CCCc1nnc(CCC)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N-(2,2-dinitropropyl)-3,5-dipropyl-1,2,4-triazol-4-amine?
The InChIKey is XSQLJTOCEOQKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N6O4/c1-4-6-9-13-14-10(7-5-2)15(9)12-8-11(3,16(18)19)17(20)21/h12H,4-8H2,1-3H3.
What are the key properties of N-(2,2-dinitropropyl)-3,5-dipropyl-1,2,4-triazol-4-amine?
N-(2,2-dinitropropyl)-3,5-dipropyl-1,2,4-triazol-4-amine has a molecular weight of 300.32 g/mol, XLogP of 1.00, 9 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-dipropyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 171384875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).