(3-butyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)cyanamide

C8H15N5 — CID 17336981

IUPAC(3-butyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)cyanamide
SMILESCCCCN1CN=C(NC#N)NC1
InChIInChI=1S/C8H15N5/c1-2-3-4-13-6-11-8(10-5-9)12-7-13/h2-4,6-7H2,1H3,(H2,10,11,12)
InChIKeyXTVATQPSDLEFCP-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.03
Rot. Bonds3

About (3-butyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)cyanamide

(3-butyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)cyanamide (PubChem CID 17336981) has the molecular formula C8H15N5 and a molecular weight of 181.24 g/mol. Its IUPAC name is (3-butyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)cyanamide.

Molecular Properties

Compound Name(3-butyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)cyanamide
PubChem CID17336981
Molecular FormulaC8H15N5
Molecular Weight181.24 g/mol
Exact Mass181.13
IUPAC Name(3-butyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)cyanamide
SMILESCCCCN1CN=C(NC#N)NC1
InChIInChI=1S/C8H15N5/c1-2-3-4-13-6-11-8(10-5-9)12-7-13/h2-4,6-7H2,1H3,(H2,10,11,12)
InChIKeyXTVATQPSDLEFCP-UHFFFAOYSA-N
XLogP0.03
TPSA63.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3-butyl-2,4-dihydro-1H-1,3,5-triazin-6-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 (3-butyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)cyanamide?
The IUPAC name of (3-butyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)cyanamide (CID 17336981) is (3-butyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)cyanamide.
What is the SMILES notation for (3-butyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)cyanamide?
The canonical SMILES for (3-butyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)cyanamide is CCCCN1CN=C(NC#N)NC1.
What is the InChIKey of (3-butyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)cyanamide?
The InChIKey is XTVATQPSDLEFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5/c1-2-3-4-13-6-11-8(10-5-9)12-7-13/h2-4,6-7H2,1H3,(H2,10,11,12).
What are the key properties of (3-butyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)cyanamide?
(3-butyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)cyanamide has a molecular weight of 181.24 g/mol, XLogP of 0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)cyanamide is sourced from PubChem (CID 17336981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).