2-chloro-4-(2-fluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine

C13H12ClFN4S — CID 62866330

IUPAC2-chloro-4-(2-fluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine
SMILESFc1ccccc1Sc1nc(Cl)nc(N2CCCC2)n1
InChIInChI=1S/C13H12ClFN4S/c14-11-16-12(19-7-3-4-8-19)18-13(17-11)20-10-6-2-1-5-9(10)15/h1-2,5-6H,3-4,7-8H2
InChIKeyHQMYSBZKVHHWNU-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.42
Rot. Bonds3

About 2-chloro-4-(2-fluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine

2-chloro-4-(2-fluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine (PubChem CID 62866330) has the molecular formula C13H12ClFN4S and a molecular weight of 310.78 g/mol. Its IUPAC name is 2-chloro-4-(2-fluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-(2-fluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine
PubChem CID62866330
Molecular FormulaC13H12ClFN4S
Molecular Weight310.78 g/mol
Exact Mass310.05
IUPAC Name2-chloro-4-(2-fluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine
SMILESFc1ccccc1Sc1nc(Cl)nc(N2CCCC2)n1
InChIInChI=1S/C13H12ClFN4S/c14-11-16-12(19-7-3-4-8-19)18-13(17-11)20-10-6-2-1-5-9(10)15/h1-2,5-6H,3-4,7-8H2
InChIKeyHQMYSBZKVHHWNU-UHFFFAOYSA-N
XLogP3.42
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-fluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine?
The IUPAC name of 2-chloro-4-(2-fluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine (CID 62866330) is 2-chloro-4-(2-fluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-(2-fluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-(2-fluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine is Fc1ccccc1Sc1nc(Cl)nc(N2CCCC2)n1.
What is the InChIKey of 2-chloro-4-(2-fluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine?
The InChIKey is HQMYSBZKVHHWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN4S/c14-11-16-12(19-7-3-4-8-19)18-13(17-11)20-10-6-2-1-5-9(10)15/h1-2,5-6H,3-4,7-8H2.
What are the key properties of 2-chloro-4-(2-fluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine?
2-chloro-4-(2-fluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine has a molecular weight of 310.78 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-fluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine is sourced from PubChem (CID 62866330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).