N'-[4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,3,5-triazin-2-yl]ethane-1,2-diamine

C13H16ClN5S — CID 126546707

IUPACN'-[4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,3,5-triazin-2-yl]ethane-1,2-diamine
SMILESCc1nc(NCCN)nc(SCc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H16ClN5S/c1-9-17-12(16-7-6-15)19-13(18-9)20-8-10-2-4-11(14)5-3-10/h2-5H,6-8,15H2,1H3,(H,16,17,18,19)
InChIKeyIRHIAILHTMLHNS-UHFFFAOYSA-N
MW309.83 g/mol
LogP2.50
Rot. Bonds6

About N'-[4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,3,5-triazin-2-yl]ethane-1,2-diamine

N'-[4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,3,5-triazin-2-yl]ethane-1,2-diamine (PubChem CID 126546707) has the molecular formula C13H16ClN5S and a molecular weight of 309.83 g/mol. Its IUPAC name is N'-[4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,3,5-triazin-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,3,5-triazin-2-yl]ethane-1,2-diamine
PubChem CID126546707
Molecular FormulaC13H16ClN5S
Molecular Weight309.83 g/mol
Exact Mass309.08
IUPAC NameN'-[4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,3,5-triazin-2-yl]ethane-1,2-diamine
SMILESCc1nc(NCCN)nc(SCc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H16ClN5S/c1-9-17-12(16-7-6-15)19-13(18-9)20-8-10-2-4-11(14)5-3-10/h2-5H,6-8,15H2,1H3,(H,16,17,18,19)
InChIKeyIRHIAILHTMLHNS-UHFFFAOYSA-N
XLogP2.50
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.83
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,3,5-triazin-2-yl]ethane-1,2-diamine?
The IUPAC name of N'-[4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,3,5-triazin-2-yl]ethane-1,2-diamine (CID 126546707) is N'-[4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,3,5-triazin-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,3,5-triazin-2-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,3,5-triazin-2-yl]ethane-1,2-diamine is Cc1nc(NCCN)nc(SCc2ccc(Cl)cc2)n1.
What is the InChIKey of N'-[4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,3,5-triazin-2-yl]ethane-1,2-diamine?
The InChIKey is IRHIAILHTMLHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5S/c1-9-17-12(16-7-6-15)19-13(18-9)20-8-10-2-4-11(14)5-3-10/h2-5H,6-8,15H2,1H3,(H,16,17,18,19).
What are the key properties of N'-[4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,3,5-triazin-2-yl]ethane-1,2-diamine?
N'-[4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,3,5-triazin-2-yl]ethane-1,2-diamine has a molecular weight of 309.83 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,3,5-triazin-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 126546707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).