2-chloro-3-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]sulfanyl]propanenitrile

C9H12ClN5S2 — CID 608702

IUPAC2-chloro-3-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]sulfanyl]propanenitrile
SMILESCSc1nc(SCC(Cl)C#N)nc(N(C)C)n1
InChIInChI=1S/C9H12ClN5S2/c1-15(2)7-12-8(16-3)14-9(13-7)17-5-6(10)4-11/h6H,5H2,1-3H3
InChIKeyWFEXVRIYRFBLAR-UHFFFAOYSA-N
MW289.82 g/mol
LogP1.88
Rot. Bonds5

About 2-chloro-3-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]sulfanyl]propanenitrile

2-chloro-3-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]sulfanyl]propanenitrile (PubChem CID 608702) has the molecular formula C9H12ClN5S2 and a molecular weight of 289.82 g/mol. Its IUPAC name is 2-chloro-3-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name2-chloro-3-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]sulfanyl]propanenitrile
PubChem CID608702
Molecular FormulaC9H12ClN5S2
Molecular Weight289.82 g/mol
Exact Mass289.02
IUPAC Name2-chloro-3-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]sulfanyl]propanenitrile
SMILESCSc1nc(SCC(Cl)C#N)nc(N(C)C)n1
InChIInChI=1S/C9H12ClN5S2/c1-15(2)7-12-8(16-3)14-9(13-7)17-5-6(10)4-11/h6H,5H2,1-3H3
InChIKeyWFEXVRIYRFBLAR-UHFFFAOYSA-N
XLogP1.88
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.82
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-chloro-3-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]sulfanyl]propanenitrile 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 2-chloro-3-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]sulfanyl]propanenitrile?
The IUPAC name of 2-chloro-3-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]sulfanyl]propanenitrile (CID 608702) is 2-chloro-3-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]sulfanyl]propanenitrile.
What is the SMILES notation for 2-chloro-3-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]sulfanyl]propanenitrile?
The canonical SMILES for 2-chloro-3-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]sulfanyl]propanenitrile is CSc1nc(SCC(Cl)C#N)nc(N(C)C)n1.
What is the InChIKey of 2-chloro-3-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]sulfanyl]propanenitrile?
The InChIKey is WFEXVRIYRFBLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5S2/c1-15(2)7-12-8(16-3)14-9(13-7)17-5-6(10)4-11/h6H,5H2,1-3H3.
What are the key properties of 2-chloro-3-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]sulfanyl]propanenitrile?
2-chloro-3-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]sulfanyl]propanenitrile has a molecular weight of 289.82 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 608702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).