3-[(E)-pyridin-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine

C8H8N6 — CID 71598013

IUPAC3-[(E)-pyridin-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(/N=C/c2ccccn2)n[nH]1
InChIInChI=1S/C8H8N6/c9-7-12-8(14-13-7)11-5-6-3-1-2-4-10-6/h1-5H,(H3,9,12,13,14)/b11-5+
InChIKeyNRKGDIOLOPGOKY-VZUCSPMQSA-N
MW188.19 g/mol
LogP0.53
Rot. Bonds2

About 3-[(E)-pyridin-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine

3-[(E)-pyridin-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine (PubChem CID 71598013) has the molecular formula C8H8N6 and a molecular weight of 188.19 g/mol. Its IUPAC name is 3-[(E)-pyridin-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[(E)-pyridin-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine
PubChem CID71598013
Molecular FormulaC8H8N6
Molecular Weight188.19 g/mol
Exact Mass188.08
IUPAC Name3-[(E)-pyridin-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(/N=C/c2ccccn2)n[nH]1
InChIInChI=1S/C8H8N6/c9-7-12-8(14-13-7)11-5-6-3-1-2-4-10-6/h1-5H,(H3,9,12,13,14)/b11-5+
InChIKeyNRKGDIOLOPGOKY-VZUCSPMQSA-N
XLogP0.53
TPSA92.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-pyridin-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[(E)-pyridin-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine (CID 71598013) is 3-[(E)-pyridin-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[(E)-pyridin-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[(E)-pyridin-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine is Nc1nc(/N=C/c2ccccn2)n[nH]1.
What is the InChIKey of 3-[(E)-pyridin-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine?
The InChIKey is NRKGDIOLOPGOKY-VZUCSPMQSA-N. The full InChI is InChI=1S/C8H8N6/c9-7-12-8(14-13-7)11-5-6-3-1-2-4-10-6/h1-5H,(H3,9,12,13,14)/b11-5+.
What are the key properties of 3-[(E)-pyridin-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine?
3-[(E)-pyridin-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine has a molecular weight of 188.19 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-pyridin-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 71598013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).