5-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazol-3-amine;bis(nitric acid)

C6H12N10O6 — CID 75485528

IUPAC5-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazol-3-amine;bis(nitric acid)
SMILESNc1n[nH]c(CCc2nc(N)n[nH]2)n1.O=[N+]([O-])O.O=[N+]([O-])O
InChIInChI=1S/C6H10N8.2HNO3/c7-5-9-3(11-13-5)1-2-4-10-6(8)14-12-4;2*2-1(3)4/h1-2H2,(H3,7,9,11,13)(H3,8,10,12,14);2*(H,2,3,4)
InChIKeyBAVHUKAMANZQAF-UHFFFAOYSA-N
MW320.23 g/mol
LogP-1.82
Rot. Bonds3

About 5-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazol-3-amine;bis(nitric acid)

5-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazol-3-amine;bis(nitric acid) (PubChem CID 75485528) has the molecular formula C6H12N10O6 and a molecular weight of 320.23 g/mol. Its IUPAC name is 5-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazol-3-amine;bis(nitric acid).

Molecular Properties

Compound Name5-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazol-3-amine;bis(nitric acid)
PubChem CID75485528
Molecular FormulaC6H12N10O6
Molecular Weight320.23 g/mol
Exact Mass320.09
IUPAC Name5-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazol-3-amine;bis(nitric acid)
SMILESNc1n[nH]c(CCc2nc(N)n[nH]2)n1.O=[N+]([O-])O.O=[N+]([O-])O
InChIInChI=1S/C6H10N8.2HNO3/c7-5-9-3(11-13-5)1-2-4-10-6(8)14-12-4;2*2-1(3)4/h1-2H2,(H3,7,9,11,13)(H3,8,10,12,14);2*(H,2,3,4)
InChIKeyBAVHUKAMANZQAF-UHFFFAOYSA-N
XLogP-1.82
TPSA261.92 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.23
LogP ≤ 5-1.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 5-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazol-3-amine;bis(nitric acid)?
The IUPAC name of 5-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazol-3-amine;bis(nitric acid) (CID 75485528) is 5-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazol-3-amine;bis(nitric acid).
What is the SMILES notation for 5-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazol-3-amine;bis(nitric acid)?
The canonical SMILES for 5-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazol-3-amine;bis(nitric acid) is Nc1n[nH]c(CCc2nc(N)n[nH]2)n1.O=[N+]([O-])O.O=[N+]([O-])O.
What is the InChIKey of 5-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazol-3-amine;bis(nitric acid)?
The InChIKey is BAVHUKAMANZQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N8.2HNO3/c7-5-9-3(11-13-5)1-2-4-10-6(8)14-12-4;2*2-1(3)4/h1-2H2,(H3,7,9,11,13)(H3,8,10,12,14);2*(H,2,3,4).
What are the key properties of 5-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazol-3-amine;bis(nitric acid)?
5-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazol-3-amine;bis(nitric acid) has a molecular weight of 320.23 g/mol, XLogP of -1.82, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazol-3-amine;bis(nitric acid) is sourced from PubChem (CID 75485528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).