5-nitro-6-(2-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine

C10H12N6O2 — CID 112744660

IUPAC5-nitro-6-(2-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine
SMILESCC(C)n1ncnc1-c1nc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N6O2/c1-6(2)15-10(12-5-13-15)9-7(16(17)18)3-4-8(11)14-9/h3-6H,1-2H3,(H2,11,14)
InChIKeyKGLNPEDCZZDBSK-UHFFFAOYSA-N
MW248.25 g/mol
LogP1.41
Rot. Bonds3

About 5-nitro-6-(2-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine

5-nitro-6-(2-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine (PubChem CID 112744660) has the molecular formula C10H12N6O2 and a molecular weight of 248.25 g/mol. Its IUPAC name is 5-nitro-6-(2-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine.

Molecular Properties

Compound Name5-nitro-6-(2-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine
PubChem CID112744660
Molecular FormulaC10H12N6O2
Molecular Weight248.25 g/mol
Exact Mass248.10
IUPAC Name5-nitro-6-(2-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine
SMILESCC(C)n1ncnc1-c1nc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N6O2/c1-6(2)15-10(12-5-13-15)9-7(16(17)18)3-4-8(11)14-9/h3-6H,1-2H3,(H2,11,14)
InChIKeyKGLNPEDCZZDBSK-UHFFFAOYSA-N
XLogP1.41
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-nitro-6-(2-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?
The IUPAC name of 5-nitro-6-(2-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine (CID 112744660) is 5-nitro-6-(2-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine.
What is the SMILES notation for 5-nitro-6-(2-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?
The canonical SMILES for 5-nitro-6-(2-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine is CC(C)n1ncnc1-c1nc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 5-nitro-6-(2-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?
The InChIKey is KGLNPEDCZZDBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O2/c1-6(2)15-10(12-5-13-15)9-7(16(17)18)3-4-8(11)14-9/h3-6H,1-2H3,(H2,11,14).
What are the key properties of 5-nitro-6-(2-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?
5-nitro-6-(2-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine has a molecular weight of 248.25 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-(2-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine is sourced from PubChem (CID 112744660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).