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

C9H16N6O4 — CID 171384056

IUPACN-(2,2-dinitropropyl)-3,5-diethyl-1,2,4-triazol-4-amine
SMILESCCc1nnc(CC)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C9H16N6O4/c1-4-7-11-12-8(5-2)13(7)10-6-9(3,14(16)17)15(18)19/h10H,4-6H2,1-3H3
InChIKeyNAODHSZMYZULDN-UHFFFAOYSA-N
MW272.26 g/mol
LogP0.22
Rot. Bonds7

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

N-(2,2-dinitropropyl)-3,5-diethyl-1,2,4-triazol-4-amine (PubChem CID 171384056) has the molecular formula C9H16N6O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is N-(2,2-dinitropropyl)-3,5-diethyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-(2,2-dinitropropyl)-3,5-diethyl-1,2,4-triazol-4-amine
PubChem CID171384056
Molecular FormulaC9H16N6O4
Molecular Weight272.26 g/mol
Exact Mass272.12
IUPAC NameN-(2,2-dinitropropyl)-3,5-diethyl-1,2,4-triazol-4-amine
SMILESCCc1nnc(CC)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C9H16N6O4/c1-4-7-11-12-8(5-2)13(7)10-6-9(3,14(16)17)15(18)19/h10H,4-6H2,1-3H3
InChIKeyNAODHSZMYZULDN-UHFFFAOYSA-N
XLogP0.22
TPSA129.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 50.22
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-diethyl-1,2,4-triazol-4-amine?
The IUPAC name of N-(2,2-dinitropropyl)-3,5-diethyl-1,2,4-triazol-4-amine (CID 171384056) is N-(2,2-dinitropropyl)-3,5-diethyl-1,2,4-triazol-4-amine.
What is the SMILES notation for N-(2,2-dinitropropyl)-3,5-diethyl-1,2,4-triazol-4-amine?
The canonical SMILES for N-(2,2-dinitropropyl)-3,5-diethyl-1,2,4-triazol-4-amine is CCc1nnc(CC)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N-(2,2-dinitropropyl)-3,5-diethyl-1,2,4-triazol-4-amine?
The InChIKey is NAODHSZMYZULDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6O4/c1-4-7-11-12-8(5-2)13(7)10-6-9(3,14(16)17)15(18)19/h10H,4-6H2,1-3H3.
What are the key properties of N-(2,2-dinitropropyl)-3,5-diethyl-1,2,4-triazol-4-amine?
N-(2,2-dinitropropyl)-3,5-diethyl-1,2,4-triazol-4-amine has a molecular weight of 272.26 g/mol, XLogP of 0.22, 7 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-diethyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 171384056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).