[4-(cyanoamino)-1,3,5-triazin-2-yl]cyanamide

C5H3N7 — CID 19387435

IUPAC[4-(cyanoamino)-1,3,5-triazin-2-yl]cyanamide
SMILESN#CNc1ncnc(NC#N)n1
InChIInChI=1S/C5H3N7/c6-1-8-4-10-3-11-5(12-4)9-2-7/h3H,(H2,8,9,10,11,12)
InChIKeyBFYXSDWWSWYTAV-UHFFFAOYSA-N
MW161.13 g/mol
LogP-0.34
Rot. Bonds2

About [4-(cyanoamino)-1,3,5-triazin-2-yl]cyanamide

[4-(cyanoamino)-1,3,5-triazin-2-yl]cyanamide (PubChem CID 19387435) has the molecular formula C5H3N7 and a molecular weight of 161.13 g/mol. Its IUPAC name is [4-(cyanoamino)-1,3,5-triazin-2-yl]cyanamide.

Molecular Properties

Compound Name[4-(cyanoamino)-1,3,5-triazin-2-yl]cyanamide
PubChem CID19387435
Molecular FormulaC5H3N7
Molecular Weight161.13 g/mol
Exact Mass161.04
IUPAC Name[4-(cyanoamino)-1,3,5-triazin-2-yl]cyanamide
SMILESN#CNc1ncnc(NC#N)n1
InChIInChI=1S/C5H3N7/c6-1-8-4-10-3-11-5(12-4)9-2-7/h3H,(H2,8,9,10,11,12)
InChIKeyBFYXSDWWSWYTAV-UHFFFAOYSA-N
XLogP-0.34
TPSA110.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.13
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-(cyanoamino)-1,3,5-triazin-2-yl]cyanamide 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 [4-(cyanoamino)-1,3,5-triazin-2-yl]cyanamide?
The IUPAC name of [4-(cyanoamino)-1,3,5-triazin-2-yl]cyanamide (CID 19387435) is [4-(cyanoamino)-1,3,5-triazin-2-yl]cyanamide.
What is the SMILES notation for [4-(cyanoamino)-1,3,5-triazin-2-yl]cyanamide?
The canonical SMILES for [4-(cyanoamino)-1,3,5-triazin-2-yl]cyanamide is N#CNc1ncnc(NC#N)n1.
What is the InChIKey of [4-(cyanoamino)-1,3,5-triazin-2-yl]cyanamide?
The InChIKey is BFYXSDWWSWYTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3N7/c6-1-8-4-10-3-11-5(12-4)9-2-7/h3H,(H2,8,9,10,11,12).
What are the key properties of [4-(cyanoamino)-1,3,5-triazin-2-yl]cyanamide?
[4-(cyanoamino)-1,3,5-triazin-2-yl]cyanamide has a molecular weight of 161.13 g/mol, XLogP of -0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyanoamino)-1,3,5-triazin-2-yl]cyanamide is sourced from PubChem (CID 19387435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).