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

C13H11ClF2N4S — CID 62866139

IUPAC2-chloro-4-(2,4-difluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine
SMILESFc1ccc(Sc2nc(Cl)nc(N3CCCC3)n2)c(F)c1
InChIInChI=1S/C13H11ClF2N4S/c14-11-17-12(20-5-1-2-6-20)19-13(18-11)21-10-4-3-8(15)7-9(10)16/h3-4,7H,1-2,5-6H2
InChIKeyCVYCLIMCFRJIHQ-UHFFFAOYSA-N
MW328.78 g/mol
LogP3.55
Rot. Bonds3

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

2-chloro-4-(2,4-difluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine (PubChem CID 62866139) has the molecular formula C13H11ClF2N4S and a molecular weight of 328.78 g/mol. Its IUPAC name is 2-chloro-4-(2,4-difluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-(2,4-difluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine
PubChem CID62866139
Molecular FormulaC13H11ClF2N4S
Molecular Weight328.78 g/mol
Exact Mass328.04
IUPAC Name2-chloro-4-(2,4-difluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine
SMILESFc1ccc(Sc2nc(Cl)nc(N3CCCC3)n2)c(F)c1
InChIInChI=1S/C13H11ClF2N4S/c14-11-17-12(20-5-1-2-6-20)19-13(18-11)21-10-4-3-8(15)7-9(10)16/h3-4,7H,1-2,5-6H2
InChIKeyCVYCLIMCFRJIHQ-UHFFFAOYSA-N
XLogP3.55
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.78
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,4-difluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine?
The IUPAC name of 2-chloro-4-(2,4-difluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine (CID 62866139) is 2-chloro-4-(2,4-difluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-(2,4-difluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-(2,4-difluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine is Fc1ccc(Sc2nc(Cl)nc(N3CCCC3)n2)c(F)c1.
What is the InChIKey of 2-chloro-4-(2,4-difluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine?
The InChIKey is CVYCLIMCFRJIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N4S/c14-11-17-12(20-5-1-2-6-20)19-13(18-11)21-10-4-3-8(15)7-9(10)16/h3-4,7H,1-2,5-6H2.
What are the key properties of 2-chloro-4-(2,4-difluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine?
2-chloro-4-(2,4-difluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine has a molecular weight of 328.78 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,4-difluorophenyl)sulfanyl-6-pyrrolidin-1-yl-1,3,5-triazine is sourced from PubChem (CID 62866139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).