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

C13H12ClFN4S — CID 62865441

IUPAC2-chloro-4-(4-fluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine
SMILESFc1ccc(Sc2nc(Cl)nc(N3CCCC3)n2)cc1
InChIInChI=1S/C13H12ClFN4S/c14-11-16-12(19-7-1-2-8-19)18-13(17-11)20-10-5-3-9(15)4-6-10/h3-6H,1-2,7-8H2
InChIKeyXQHQSLIGHNRAIR-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.42
Rot. Bonds3

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

2-chloro-4-(4-fluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine (PubChem CID 62865441) has the molecular formula C13H12ClFN4S and a molecular weight of 310.78 g/mol. Its IUPAC name is 2-chloro-4-(4-fluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-(4-fluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine
PubChem CID62865441
Molecular FormulaC13H12ClFN4S
Molecular Weight310.78 g/mol
Exact Mass310.05
IUPAC Name2-chloro-4-(4-fluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine
SMILESFc1ccc(Sc2nc(Cl)nc(N3CCCC3)n2)cc1
InChIInChI=1S/C13H12ClFN4S/c14-11-16-12(19-7-1-2-8-19)18-13(17-11)20-10-5-3-9(15)4-6-10/h3-6H,1-2,7-8H2
InChIKeyXQHQSLIGHNRAIR-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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Related Compounds

4-(4-chlorophenyl)sulfanyl-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 80873072
2-chloro-4-(2-chlorophenyl)sulfanyl-6-piperidin-1-yl-1,3,5-triazine
CID 62867554
4-[4-chloro-6-(4-methylphenyl)sulfanyl-1,3,5-triazin-2-yl]morpholine
CID 62865788
2-chloro-4-(2-methoxyphenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine
CID 62865626
2-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-piperidin-1-yl-1,3,5-triazine
CID 62866344
2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazine
CID 104603389
4-(4-bromophenyl)sulfanyl-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 80873438
2-benzylsulfanyl-4-chloro-6-piperidin-1-yl-1,3,5-triazine
CID 62867380
4-(azocan-1-yl)-6-chloro-1,3,5-triazin-2-amine
CID 80764933
2-chloro-4-(2-methylpropylsulfanyl)-6-piperidin-1-yl-1,3,5-triazine
CID 62868055
4-chloro-N-(4-fluorophenyl)-6-(4-methylphenyl)sulfanyl-1,3,5-triazin-2-amine
CID 141495632
2-N-(4-chlorophenyl)-4-N-(4-fluorophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 18584715

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-fluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine?
The IUPAC name of 2-chloro-4-(4-fluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine (CID 62865441) is 2-chloro-4-(4-fluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-(4-fluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-(4-fluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine is Fc1ccc(Sc2nc(Cl)nc(N3CCCC3)n2)cc1.
What is the InChIKey of 2-chloro-4-(4-fluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine?
The InChIKey is XQHQSLIGHNRAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN4S/c14-11-16-12(19-7-1-2-8-19)18-13(17-11)20-10-5-3-9(15)4-6-10/h3-6H,1-2,7-8H2.
What are the key properties of 2-chloro-4-(4-fluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine?
2-chloro-4-(4-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-(4-fluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine is sourced from PubChem (CID 62865441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).