3-isocyano-2-(1,2,4-triazol-1-yl)pyridine

C8H5N5 — CID 58973004

IUPAC3-isocyano-2-(1,2,4-triazol-1-yl)pyridine
SMILES[C-]#[N+]c1cccnc1-n1cncn1
InChIInChI=1S/C8H5N5/c1-9-7-3-2-4-11-8(7)13-6-10-5-12-13/h2-6H
InChIKeyVHYFYNPTZDBMHM-UHFFFAOYSA-N
MW171.16 g/mol
LogP1.21
Rot. Bonds1

About 3-isocyano-2-(1,2,4-triazol-1-yl)pyridine

3-isocyano-2-(1,2,4-triazol-1-yl)pyridine (PubChem CID 58973004) has the molecular formula C8H5N5 and a molecular weight of 171.16 g/mol. Its IUPAC name is 3-isocyano-2-(1,2,4-triazol-1-yl)pyridine.

Molecular Properties

Compound Name3-isocyano-2-(1,2,4-triazol-1-yl)pyridine
PubChem CID58973004
Molecular FormulaC8H5N5
Molecular Weight171.16 g/mol
Exact Mass171.05
IUPAC Name3-isocyano-2-(1,2,4-triazol-1-yl)pyridine
SMILES[C-]#[N+]c1cccnc1-n1cncn1
InChIInChI=1S/C8H5N5/c1-9-7-3-2-4-11-8(7)13-6-10-5-12-13/h2-6H
InChIKeyVHYFYNPTZDBMHM-UHFFFAOYSA-N
XLogP1.21
TPSA47.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-isocyano-2-(1,2,4-triazol-1-yl)pyridine?
The IUPAC name of 3-isocyano-2-(1,2,4-triazol-1-yl)pyridine (CID 58973004) is 3-isocyano-2-(1,2,4-triazol-1-yl)pyridine.
What is the SMILES notation for 3-isocyano-2-(1,2,4-triazol-1-yl)pyridine?
The canonical SMILES for 3-isocyano-2-(1,2,4-triazol-1-yl)pyridine is [C-]#[N+]c1cccnc1-n1cncn1.
What is the InChIKey of 3-isocyano-2-(1,2,4-triazol-1-yl)pyridine?
The InChIKey is VHYFYNPTZDBMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N5/c1-9-7-3-2-4-11-8(7)13-6-10-5-12-13/h2-6H.
What are the key properties of 3-isocyano-2-(1,2,4-triazol-1-yl)pyridine?
3-isocyano-2-(1,2,4-triazol-1-yl)pyridine has a molecular weight of 171.16 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-2-(1,2,4-triazol-1-yl)pyridine is sourced from PubChem (CID 58973004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).