2-chloro-4-[[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]butanenitrile

C9H12ClN5OS — CID 604285

IUPAC2-chloro-4-[[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]butanenitrile
SMILESCNc1nc(OC)nc(SCCC(Cl)C#N)n1
InChIInChI=1S/C9H12ClN5OS/c1-12-7-13-8(16-2)15-9(14-7)17-4-3-6(10)5-11/h6H,3-4H2,1-2H3,(H,12,13,14,15)
InChIKeyLAZQVKRBCVHQFR-UHFFFAOYSA-N
MW273.75 g/mol
LogP1.54
Rot. Bonds6

About 2-chloro-4-[[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]butanenitrile

2-chloro-4-[[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]butanenitrile (PubChem CID 604285) has the molecular formula C9H12ClN5OS and a molecular weight of 273.75 g/mol. Its IUPAC name is 2-chloro-4-[[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]butanenitrile.

Molecular Properties

Compound Name2-chloro-4-[[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]butanenitrile
PubChem CID604285
Molecular FormulaC9H12ClN5OS
Molecular Weight273.75 g/mol
Exact Mass273.05
IUPAC Name2-chloro-4-[[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]butanenitrile
SMILESCNc1nc(OC)nc(SCCC(Cl)C#N)n1
InChIInChI=1S/C9H12ClN5OS/c1-12-7-13-8(16-2)15-9(14-7)17-4-3-6(10)5-11/h6H,3-4H2,1-2H3,(H,12,13,14,15)
InChIKeyLAZQVKRBCVHQFR-UHFFFAOYSA-N
XLogP1.54
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.75
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]butanenitrile?
The IUPAC name of 2-chloro-4-[[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]butanenitrile (CID 604285) is 2-chloro-4-[[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]butanenitrile.
What is the SMILES notation for 2-chloro-4-[[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]butanenitrile?
The canonical SMILES for 2-chloro-4-[[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]butanenitrile is CNc1nc(OC)nc(SCCC(Cl)C#N)n1.
What is the InChIKey of 2-chloro-4-[[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]butanenitrile?
The InChIKey is LAZQVKRBCVHQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5OS/c1-12-7-13-8(16-2)15-9(14-7)17-4-3-6(10)5-11/h6H,3-4H2,1-2H3,(H,12,13,14,15).
What are the key properties of 2-chloro-4-[[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]butanenitrile?
2-chloro-4-[[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]butanenitrile has a molecular weight of 273.75 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]butanenitrile is sourced from PubChem (CID 604285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).