4-chloro-6-(2,5-difluorophenyl)sulfanyl-N-propyl-1,3,5-triazin-2-amine

C12H11ClF2N4S — CID 80884470

IUPAC4-chloro-6-(2,5-difluorophenyl)sulfanyl-N-propyl-1,3,5-triazin-2-amine
SMILESCCCNc1nc(Cl)nc(Sc2cc(F)ccc2F)n1
InChIInChI=1S/C12H11ClF2N4S/c1-2-5-16-11-17-10(13)18-12(19-11)20-9-6-7(14)3-4-8(9)15/h3-4,6H,2,5H2,1H3,(H,16,17,18,19)
InChIKeyBOAYKURMWZNUCW-UHFFFAOYSA-N
MW316.76 g/mol
LogP3.78
Rot. Bonds5

About 4-chloro-6-(2,5-difluorophenyl)sulfanyl-N-propyl-1,3,5-triazin-2-amine

4-chloro-6-(2,5-difluorophenyl)sulfanyl-N-propyl-1,3,5-triazin-2-amine (PubChem CID 80884470) has the molecular formula C12H11ClF2N4S and a molecular weight of 316.76 g/mol. Its IUPAC name is 4-chloro-6-(2,5-difluorophenyl)sulfanyl-N-propyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-6-(2,5-difluorophenyl)sulfanyl-N-propyl-1,3,5-triazin-2-amine
PubChem CID80884470
Molecular FormulaC12H11ClF2N4S
Molecular Weight316.76 g/mol
Exact Mass316.04
IUPAC Name4-chloro-6-(2,5-difluorophenyl)sulfanyl-N-propyl-1,3,5-triazin-2-amine
SMILESCCCNc1nc(Cl)nc(Sc2cc(F)ccc2F)n1
InChIInChI=1S/C12H11ClF2N4S/c1-2-5-16-11-17-10(13)18-12(19-11)20-9-6-7(14)3-4-8(9)15/h3-4,6H,2,5H2,1H3,(H,16,17,18,19)
InChIKeyBOAYKURMWZNUCW-UHFFFAOYSA-N
XLogP3.78
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2,5-difluorophenyl)sulfanyl-N-propyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-6-(2,5-difluorophenyl)sulfanyl-N-propyl-1,3,5-triazin-2-amine (CID 80884470) is 4-chloro-6-(2,5-difluorophenyl)sulfanyl-N-propyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-6-(2,5-difluorophenyl)sulfanyl-N-propyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-6-(2,5-difluorophenyl)sulfanyl-N-propyl-1,3,5-triazin-2-amine is CCCNc1nc(Cl)nc(Sc2cc(F)ccc2F)n1.
What is the InChIKey of 4-chloro-6-(2,5-difluorophenyl)sulfanyl-N-propyl-1,3,5-triazin-2-amine?
The InChIKey is BOAYKURMWZNUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2N4S/c1-2-5-16-11-17-10(13)18-12(19-11)20-9-6-7(14)3-4-8(9)15/h3-4,6H,2,5H2,1H3,(H,16,17,18,19).
What are the key properties of 4-chloro-6-(2,5-difluorophenyl)sulfanyl-N-propyl-1,3,5-triazin-2-amine?
4-chloro-6-(2,5-difluorophenyl)sulfanyl-N-propyl-1,3,5-triazin-2-amine has a molecular weight of 316.76 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2,5-difluorophenyl)sulfanyl-N-propyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 80884470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).