6-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine

C16H18N6OS — CID 71934402

IUPAC6-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCc1cc(CSC(C)c2nc(N)nc(Nc3ccccc3)n2)no1
InChIInChI=1S/C16H18N6OS/c1-10-8-13(22-23-10)9-24-11(2)14-19-15(17)21-16(20-14)18-12-6-4-3-5-7-12/h3-8,11H,9H2,1-2H3,(H3,17,18,19,20,21)
InChIKeyBCQVLXTVWBAHDH-UHFFFAOYSA-N
MW342.43 g/mol
LogP3.49
Rot. Bonds6

About 6-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine

6-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 71934402) has the molecular formula C16H18N6OS and a molecular weight of 342.43 g/mol. Its IUPAC name is 6-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID71934402
Molecular FormulaC16H18N6OS
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC Name6-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCc1cc(CSC(C)c2nc(N)nc(Nc3ccccc3)n2)no1
InChIInChI=1S/C16H18N6OS/c1-10-8-13(22-23-10)9-24-11(2)14-19-15(17)21-16(20-14)18-12-6-4-3-5-7-12/h3-8,11H,9H2,1-2H3,(H3,17,18,19,20,21)
InChIKeyBCQVLXTVWBAHDH-UHFFFAOYSA-N
XLogP3.49
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (CID 71934402) is 6-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is Cc1cc(CSC(C)c2nc(N)nc(Nc3ccccc3)n2)no1.
What is the InChIKey of 6-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is BCQVLXTVWBAHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS/c1-10-8-13(22-23-10)9-24-11(2)14-19-15(17)21-16(20-14)18-12-6-4-3-5-7-12/h3-8,11H,9H2,1-2H3,(H3,17,18,19,20,21).
What are the key properties of 6-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
6-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 342.43 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 71934402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).