4-isocyano-6-methyl-1,3,5-triazine-2-carbonitrile

C6H3N5 — CID 54297602

IUPAC4-isocyano-6-methyl-1,3,5-triazine-2-carbonitrile
SMILES[C-]#[N+]c1nc(C)nc(C#N)n1
InChIInChI=1S/C6H3N5/c1-4-9-5(3-7)11-6(8-2)10-4/h1H3
InChIKeyPSXWALLAMKIXMC-UHFFFAOYSA-N
MW145.12 g/mol
LogP0.60
Rot. Bonds

About 4-isocyano-6-methyl-1,3,5-triazine-2-carbonitrile

4-isocyano-6-methyl-1,3,5-triazine-2-carbonitrile (PubChem CID 54297602) has the molecular formula C6H3N5 and a molecular weight of 145.12 g/mol. Its IUPAC name is 4-isocyano-6-methyl-1,3,5-triazine-2-carbonitrile.

Molecular Properties

Compound Name4-isocyano-6-methyl-1,3,5-triazine-2-carbonitrile
PubChem CID54297602
Molecular FormulaC6H3N5
Molecular Weight145.12 g/mol
Exact Mass145.04
IUPAC Name4-isocyano-6-methyl-1,3,5-triazine-2-carbonitrile
SMILES[C-]#[N+]c1nc(C)nc(C#N)n1
InChIInChI=1S/C6H3N5/c1-4-9-5(3-7)11-6(8-2)10-4/h1H3
InChIKeyPSXWALLAMKIXMC-UHFFFAOYSA-N
XLogP0.60
TPSA66.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.12
LogP ≤ 50.60
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 4-isocyano-6-methyl-1,3,5-triazine-2-carbonitrile?
The IUPAC name of 4-isocyano-6-methyl-1,3,5-triazine-2-carbonitrile (CID 54297602) is 4-isocyano-6-methyl-1,3,5-triazine-2-carbonitrile.
What is the SMILES notation for 4-isocyano-6-methyl-1,3,5-triazine-2-carbonitrile?
The canonical SMILES for 4-isocyano-6-methyl-1,3,5-triazine-2-carbonitrile is [C-]#[N+]c1nc(C)nc(C#N)n1.
What is the InChIKey of 4-isocyano-6-methyl-1,3,5-triazine-2-carbonitrile?
The InChIKey is PSXWALLAMKIXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N5/c1-4-9-5(3-7)11-6(8-2)10-4/h1H3.
What are the key properties of 4-isocyano-6-methyl-1,3,5-triazine-2-carbonitrile?
4-isocyano-6-methyl-1,3,5-triazine-2-carbonitrile has a molecular weight of 145.12 g/mol, XLogP of 0.60, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-6-methyl-1,3,5-triazine-2-carbonitrile is sourced from PubChem (CID 54297602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).