4-chloro-N-[3-methyl-5-(methylsulfanylmethyl)phenyl]-1,3,5-triazin-2-amine

C12H13ClN4S — CID 89239942

IUPAC4-chloro-N-[3-methyl-5-(methylsulfanylmethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCSCc1cc(C)cc(Nc2ncnc(Cl)n2)c1
InChIInChI=1S/C12H13ClN4S/c1-8-3-9(6-18-2)5-10(4-8)16-12-15-7-14-11(13)17-12/h3-5,7H,6H2,1-2H3,(H,14,15,16,17)
InChIKeyFTBHMTNXLILZDJ-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.44
Rot. Bonds4

About 4-chloro-N-[3-methyl-5-(methylsulfanylmethyl)phenyl]-1,3,5-triazin-2-amine

4-chloro-N-[3-methyl-5-(methylsulfanylmethyl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 89239942) has the molecular formula C12H13ClN4S and a molecular weight of 280.78 g/mol. Its IUPAC name is 4-chloro-N-[3-methyl-5-(methylsulfanylmethyl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N-[3-methyl-5-(methylsulfanylmethyl)phenyl]-1,3,5-triazin-2-amine
PubChem CID89239942
Molecular FormulaC12H13ClN4S
Molecular Weight280.78 g/mol
Exact Mass280.05
IUPAC Name4-chloro-N-[3-methyl-5-(methylsulfanylmethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCSCc1cc(C)cc(Nc2ncnc(Cl)n2)c1
InChIInChI=1S/C12H13ClN4S/c1-8-3-9(6-18-2)5-10(4-8)16-12-15-7-14-11(13)17-12/h3-5,7H,6H2,1-2H3,(H,14,15,16,17)
InChIKeyFTBHMTNXLILZDJ-UHFFFAOYSA-N
XLogP3.44
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-methyl-5-(methylsulfanylmethyl)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N-[3-methyl-5-(methylsulfanylmethyl)phenyl]-1,3,5-triazin-2-amine (CID 89239942) is 4-chloro-N-[3-methyl-5-(methylsulfanylmethyl)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N-[3-methyl-5-(methylsulfanylmethyl)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N-[3-methyl-5-(methylsulfanylmethyl)phenyl]-1,3,5-triazin-2-amine is CSCc1cc(C)cc(Nc2ncnc(Cl)n2)c1.
What is the InChIKey of 4-chloro-N-[3-methyl-5-(methylsulfanylmethyl)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is FTBHMTNXLILZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4S/c1-8-3-9(6-18-2)5-10(4-8)16-12-15-7-14-11(13)17-12/h3-5,7H,6H2,1-2H3,(H,14,15,16,17).
What are the key properties of 4-chloro-N-[3-methyl-5-(methylsulfanylmethyl)phenyl]-1,3,5-triazin-2-amine?
4-chloro-N-[3-methyl-5-(methylsulfanylmethyl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 280.78 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-methyl-5-(methylsulfanylmethyl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 89239942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).