4-chloro-6-(cyclopentylmethylsulfanyl)-1,3,5-triazin-2-amine

C9H13ClN4S — CID 80888749

IUPAC4-chloro-6-(cyclopentylmethylsulfanyl)-1,3,5-triazin-2-amine
SMILESNc1nc(Cl)nc(SCC2CCCC2)n1
InChIInChI=1S/C9H13ClN4S/c10-7-12-8(11)14-9(13-7)15-5-6-3-1-2-4-6/h6H,1-5H2,(H2,11,12,13,14)
InChIKeyBALJGNXGPYRUOC-UHFFFAOYSA-N
MW244.75 g/mol
LogP2.39
Rot. Bonds3

About 4-chloro-6-(cyclopentylmethylsulfanyl)-1,3,5-triazin-2-amine

4-chloro-6-(cyclopentylmethylsulfanyl)-1,3,5-triazin-2-amine (PubChem CID 80888749) has the molecular formula C9H13ClN4S and a molecular weight of 244.75 g/mol. Its IUPAC name is 4-chloro-6-(cyclopentylmethylsulfanyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-6-(cyclopentylmethylsulfanyl)-1,3,5-triazin-2-amine
PubChem CID80888749
Molecular FormulaC9H13ClN4S
Molecular Weight244.75 g/mol
Exact Mass244.05
IUPAC Name4-chloro-6-(cyclopentylmethylsulfanyl)-1,3,5-triazin-2-amine
SMILESNc1nc(Cl)nc(SCC2CCCC2)n1
InChIInChI=1S/C9H13ClN4S/c10-7-12-8(11)14-9(13-7)15-5-6-3-1-2-4-6/h6H,1-5H2,(H2,11,12,13,14)
InChIKeyBALJGNXGPYRUOC-UHFFFAOYSA-N
XLogP2.39
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.75
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(cyclopentylmethylsulfanyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-6-(cyclopentylmethylsulfanyl)-1,3,5-triazin-2-amine (CID 80888749) is 4-chloro-6-(cyclopentylmethylsulfanyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-6-(cyclopentylmethylsulfanyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-6-(cyclopentylmethylsulfanyl)-1,3,5-triazin-2-amine is Nc1nc(Cl)nc(SCC2CCCC2)n1.
What is the InChIKey of 4-chloro-6-(cyclopentylmethylsulfanyl)-1,3,5-triazin-2-amine?
The InChIKey is BALJGNXGPYRUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4S/c10-7-12-8(11)14-9(13-7)15-5-6-3-1-2-4-6/h6H,1-5H2,(H2,11,12,13,14).
What are the key properties of 4-chloro-6-(cyclopentylmethylsulfanyl)-1,3,5-triazin-2-amine?
4-chloro-6-(cyclopentylmethylsulfanyl)-1,3,5-triazin-2-amine has a molecular weight of 244.75 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(cyclopentylmethylsulfanyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 80888749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).