2-butoxy-4-chloro-6-pentylsulfanyl-1,3,5-triazine

C12H20ClN3OS — CID 134989201

IUPAC2-butoxy-4-chloro-6-pentylsulfanyl-1,3,5-triazine
SMILESCCCCCSc1nc(Cl)nc(OCCCC)n1
InChIInChI=1S/C12H20ClN3OS/c1-3-5-7-9-18-12-15-10(13)14-11(16-12)17-8-6-4-2/h3-9H2,1-2H3
InChIKeyHEGQWJJMZBYCOH-UHFFFAOYSA-N
MW289.83 g/mol
LogP3.99
Rot. Bonds9

About 2-butoxy-4-chloro-6-pentylsulfanyl-1,3,5-triazine

2-butoxy-4-chloro-6-pentylsulfanyl-1,3,5-triazine (PubChem CID 134989201) has the molecular formula C12H20ClN3OS and a molecular weight of 289.83 g/mol. Its IUPAC name is 2-butoxy-4-chloro-6-pentylsulfanyl-1,3,5-triazine.

Molecular Properties

Compound Name2-butoxy-4-chloro-6-pentylsulfanyl-1,3,5-triazine
PubChem CID134989201
Molecular FormulaC12H20ClN3OS
Molecular Weight289.83 g/mol
Exact Mass289.10
IUPAC Name2-butoxy-4-chloro-6-pentylsulfanyl-1,3,5-triazine
SMILESCCCCCSc1nc(Cl)nc(OCCCC)n1
InChIInChI=1S/C12H20ClN3OS/c1-3-5-7-9-18-12-15-10(13)14-11(16-12)17-8-6-4-2/h3-9H2,1-2H3
InChIKeyHEGQWJJMZBYCOH-UHFFFAOYSA-N
XLogP3.99
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-4-chloro-6-pentylsulfanyl-1,3,5-triazine?
The IUPAC name of 2-butoxy-4-chloro-6-pentylsulfanyl-1,3,5-triazine (CID 134989201) is 2-butoxy-4-chloro-6-pentylsulfanyl-1,3,5-triazine.
What is the SMILES notation for 2-butoxy-4-chloro-6-pentylsulfanyl-1,3,5-triazine?
The canonical SMILES for 2-butoxy-4-chloro-6-pentylsulfanyl-1,3,5-triazine is CCCCCSc1nc(Cl)nc(OCCCC)n1.
What is the InChIKey of 2-butoxy-4-chloro-6-pentylsulfanyl-1,3,5-triazine?
The InChIKey is HEGQWJJMZBYCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3OS/c1-3-5-7-9-18-12-15-10(13)14-11(16-12)17-8-6-4-2/h3-9H2,1-2H3.
What are the key properties of 2-butoxy-4-chloro-6-pentylsulfanyl-1,3,5-triazine?
2-butoxy-4-chloro-6-pentylsulfanyl-1,3,5-triazine has a molecular weight of 289.83 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-4-chloro-6-pentylsulfanyl-1,3,5-triazine is sourced from PubChem (CID 134989201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).