2-chloro-4-(cyclopentylmethylsulfanyl)-6-propoxy-1,3,5-triazine

C12H18ClN3OS — CID 63119868

IUPAC2-chloro-4-(cyclopentylmethylsulfanyl)-6-propoxy-1,3,5-triazine
SMILESCCCOc1nc(Cl)nc(SCC2CCCC2)n1
InChIInChI=1S/C12H18ClN3OS/c1-2-7-17-11-14-10(13)15-12(16-11)18-8-9-5-3-4-6-9/h9H,2-8H2,1H3
InChIKeyJIFOSCKWBJKZTC-UHFFFAOYSA-N
MW287.82 g/mol
LogP3.60
Rot. Bonds6

About 2-chloro-4-(cyclopentylmethylsulfanyl)-6-propoxy-1,3,5-triazine

2-chloro-4-(cyclopentylmethylsulfanyl)-6-propoxy-1,3,5-triazine (PubChem CID 63119868) has the molecular formula C12H18ClN3OS and a molecular weight of 287.82 g/mol. Its IUPAC name is 2-chloro-4-(cyclopentylmethylsulfanyl)-6-propoxy-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-(cyclopentylmethylsulfanyl)-6-propoxy-1,3,5-triazine
PubChem CID63119868
Molecular FormulaC12H18ClN3OS
Molecular Weight287.82 g/mol
Exact Mass287.09
IUPAC Name2-chloro-4-(cyclopentylmethylsulfanyl)-6-propoxy-1,3,5-triazine
SMILESCCCOc1nc(Cl)nc(SCC2CCCC2)n1
InChIInChI=1S/C12H18ClN3OS/c1-2-7-17-11-14-10(13)15-12(16-11)18-8-9-5-3-4-6-9/h9H,2-8H2,1H3
InChIKeyJIFOSCKWBJKZTC-UHFFFAOYSA-N
XLogP3.60
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.82
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(cyclopentylmethylsulfanyl)-6-propoxy-1,3,5-triazine?
The IUPAC name of 2-chloro-4-(cyclopentylmethylsulfanyl)-6-propoxy-1,3,5-triazine (CID 63119868) is 2-chloro-4-(cyclopentylmethylsulfanyl)-6-propoxy-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-(cyclopentylmethylsulfanyl)-6-propoxy-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-(cyclopentylmethylsulfanyl)-6-propoxy-1,3,5-triazine is CCCOc1nc(Cl)nc(SCC2CCCC2)n1.
What is the InChIKey of 2-chloro-4-(cyclopentylmethylsulfanyl)-6-propoxy-1,3,5-triazine?
The InChIKey is JIFOSCKWBJKZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3OS/c1-2-7-17-11-14-10(13)15-12(16-11)18-8-9-5-3-4-6-9/h9H,2-8H2,1H3.
What are the key properties of 2-chloro-4-(cyclopentylmethylsulfanyl)-6-propoxy-1,3,5-triazine?
2-chloro-4-(cyclopentylmethylsulfanyl)-6-propoxy-1,3,5-triazine has a molecular weight of 287.82 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(cyclopentylmethylsulfanyl)-6-propoxy-1,3,5-triazine is sourced from PubChem (CID 63119868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).