5-(3-methylpentan-3-yl)-1H-1,2,4-triazol-3-amine;nitric acid

C8H17N5O3 — CID 13234267

IUPAC5-(3-methylpentan-3-yl)-1H-1,2,4-triazol-3-amine;nitric acid
SMILESCCC(C)(CC)c1nc(N)n[nH]1.O=[N+]([O-])O
InChIInChI=1S/C8H16N4.HNO3/c1-4-8(3,5-2)6-10-7(9)12-11-6;2-1(3)4/h4-5H2,1-3H3,(H3,9,10,11,12);(H,2,3,4)
InChIKeyDGXPCBQUIUCDDW-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.12
Rot. Bonds3

About 5-(3-methylpentan-3-yl)-1H-1,2,4-triazol-3-amine;nitric acid

5-(3-methylpentan-3-yl)-1H-1,2,4-triazol-3-amine;nitric acid (PubChem CID 13234267) has the molecular formula C8H17N5O3 and a molecular weight of 231.26 g/mol. Its IUPAC name is 5-(3-methylpentan-3-yl)-1H-1,2,4-triazol-3-amine;nitric acid.

Molecular Properties

Compound Name5-(3-methylpentan-3-yl)-1H-1,2,4-triazol-3-amine;nitric acid
PubChem CID13234267
Molecular FormulaC8H17N5O3
Molecular Weight231.26 g/mol
Exact Mass231.13
IUPAC Name5-(3-methylpentan-3-yl)-1H-1,2,4-triazol-3-amine;nitric acid
SMILESCCC(C)(CC)c1nc(N)n[nH]1.O=[N+]([O-])O
InChIInChI=1S/C8H16N4.HNO3/c1-4-8(3,5-2)6-10-7(9)12-11-6;2-1(3)4/h4-5H2,1-3H3,(H3,9,10,11,12);(H,2,3,4)
InChIKeyDGXPCBQUIUCDDW-UHFFFAOYSA-N
XLogP1.12
TPSA130.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3-methylpentan-3-yl)-1H-1,2,4-triazol-3-amine;nitric acid?
The IUPAC name of 5-(3-methylpentan-3-yl)-1H-1,2,4-triazol-3-amine;nitric acid (CID 13234267) is 5-(3-methylpentan-3-yl)-1H-1,2,4-triazol-3-amine;nitric acid.
What is the SMILES notation for 5-(3-methylpentan-3-yl)-1H-1,2,4-triazol-3-amine;nitric acid?
The canonical SMILES for 5-(3-methylpentan-3-yl)-1H-1,2,4-triazol-3-amine;nitric acid is CCC(C)(CC)c1nc(N)n[nH]1.O=[N+]([O-])O.
What is the InChIKey of 5-(3-methylpentan-3-yl)-1H-1,2,4-triazol-3-amine;nitric acid?
The InChIKey is DGXPCBQUIUCDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4.HNO3/c1-4-8(3,5-2)6-10-7(9)12-11-6;2-1(3)4/h4-5H2,1-3H3,(H3,9,10,11,12);(H,2,3,4).
What are the key properties of 5-(3-methylpentan-3-yl)-1H-1,2,4-triazol-3-amine;nitric acid?
5-(3-methylpentan-3-yl)-1H-1,2,4-triazol-3-amine;nitric acid has a molecular weight of 231.26 g/mol, XLogP of 1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylpentan-3-yl)-1H-1,2,4-triazol-3-amine;nitric acid is sourced from PubChem (CID 13234267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).