N'-cyano-3,5-dimethyl-1,2,4-triazole-1-carboximidamide

C6H8N6 — CID 139073666

IUPACN'-cyano-3,5-dimethyl-1,2,4-triazole-1-carboximidamide
SMILESCc1nc(C)n(/C(N)=N/C#N)n1
InChIInChI=1S/C6H8N6/c1-4-10-5(2)12(11-4)6(8)9-3-7/h1-2H3,(H2,8,9)
InChIKeyMAMOOTWPDJBCHG-UHFFFAOYSA-N
MW164.17 g/mol
LogP-0.46
Rot. Bonds

About N'-cyano-3,5-dimethyl-1,2,4-triazole-1-carboximidamide

N'-cyano-3,5-dimethyl-1,2,4-triazole-1-carboximidamide (PubChem CID 139073666) has the molecular formula C6H8N6 and a molecular weight of 164.17 g/mol. Its IUPAC name is N'-cyano-3,5-dimethyl-1,2,4-triazole-1-carboximidamide.

Molecular Properties

Compound NameN'-cyano-3,5-dimethyl-1,2,4-triazole-1-carboximidamide
PubChem CID139073666
Molecular FormulaC6H8N6
Molecular Weight164.17 g/mol
Exact Mass164.08
IUPAC NameN'-cyano-3,5-dimethyl-1,2,4-triazole-1-carboximidamide
SMILESCc1nc(C)n(/C(N)=N/C#N)n1
InChIInChI=1S/C6H8N6/c1-4-10-5(2)12(11-4)6(8)9-3-7/h1-2H3,(H2,8,9)
InChIKeyMAMOOTWPDJBCHG-UHFFFAOYSA-N
XLogP-0.46
TPSA92.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.17
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-cyano-3,5-dimethyl-1,2,4-triazole-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-cyano-3,5-dimethyl-1,2,4-triazole-1-carboximidamide?
The IUPAC name of N'-cyano-3,5-dimethyl-1,2,4-triazole-1-carboximidamide (CID 139073666) is N'-cyano-3,5-dimethyl-1,2,4-triazole-1-carboximidamide.
What is the SMILES notation for N'-cyano-3,5-dimethyl-1,2,4-triazole-1-carboximidamide?
The canonical SMILES for N'-cyano-3,5-dimethyl-1,2,4-triazole-1-carboximidamide is Cc1nc(C)n(/C(N)=N/C#N)n1.
What is the InChIKey of N'-cyano-3,5-dimethyl-1,2,4-triazole-1-carboximidamide?
The InChIKey is MAMOOTWPDJBCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N6/c1-4-10-5(2)12(11-4)6(8)9-3-7/h1-2H3,(H2,8,9).
What are the key properties of N'-cyano-3,5-dimethyl-1,2,4-triazole-1-carboximidamide?
N'-cyano-3,5-dimethyl-1,2,4-triazole-1-carboximidamide has a molecular weight of 164.17 g/mol, XLogP of -0.46, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyano-3,5-dimethyl-1,2,4-triazole-1-carboximidamide is sourced from PubChem (CID 139073666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).