3-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridin-2-amine

C8H8N6O2 — CID 62464746

IUPAC3-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridin-2-amine
SMILESNc1ncccc1Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C8H8N6O2/c9-7-6(2-1-3-10-7)4-13-5-11-8(12-13)14(15)16/h1-3,5H,4H2,(H2,9,10)
InChIKeyMQIREJRAOBJMOR-UHFFFAOYSA-N
MW220.19 g/mol
LogP0.21
Rot. Bonds3

About 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridin-2-amine

3-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridin-2-amine (PubChem CID 62464746) has the molecular formula C8H8N6O2 and a molecular weight of 220.19 g/mol. Its IUPAC name is 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridin-2-amine
PubChem CID62464746
Molecular FormulaC8H8N6O2
Molecular Weight220.19 g/mol
Exact Mass220.07
IUPAC Name3-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridin-2-amine
SMILESNc1ncccc1Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C8H8N6O2/c9-7-6(2-1-3-10-7)4-13-5-11-8(12-13)14(15)16/h1-3,5H,4H2,(H2,9,10)
InChIKeyMQIREJRAOBJMOR-UHFFFAOYSA-N
XLogP0.21
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 50.21
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 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridin-2-amine?
The IUPAC name of 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridin-2-amine (CID 62464746) is 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridin-2-amine.
What is the SMILES notation for 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridin-2-amine?
The canonical SMILES for 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridin-2-amine is Nc1ncccc1Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridin-2-amine?
The InChIKey is MQIREJRAOBJMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6O2/c9-7-6(2-1-3-10-7)4-13-5-11-8(12-13)14(15)16/h1-3,5H,4H2,(H2,9,10).
What are the key properties of 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridin-2-amine?
3-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridin-2-amine has a molecular weight of 220.19 g/mol, XLogP of 0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 62464746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).