3-methylsulfanyl-5,6-diphenyl-1,6-dihydro-1,2,4-triazine

C16H15N3S — CID 71338907

IUPAC3-methylsulfanyl-5,6-diphenyl-1,6-dihydro-1,2,4-triazine
SMILESCSC1=NNC(c2ccccc2)C(c2ccccc2)=N1
InChIInChI=1S/C16H15N3S/c1-20-16-17-14(12-8-4-2-5-9-12)15(18-19-16)13-10-6-3-7-11-13/h2-11,15,18H,1H3
InChIKeyXCSIIUJCQXCSCT-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.45
Rot. Bonds2

About 3-methylsulfanyl-5,6-diphenyl-1,6-dihydro-1,2,4-triazine

3-methylsulfanyl-5,6-diphenyl-1,6-dihydro-1,2,4-triazine (PubChem CID 71338907) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-methylsulfanyl-5,6-diphenyl-1,6-dihydro-1,2,4-triazine.

Molecular Properties

Compound Name3-methylsulfanyl-5,6-diphenyl-1,6-dihydro-1,2,4-triazine
PubChem CID71338907
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Name3-methylsulfanyl-5,6-diphenyl-1,6-dihydro-1,2,4-triazine
SMILESCSC1=NNC(c2ccccc2)C(c2ccccc2)=N1
InChIInChI=1S/C16H15N3S/c1-20-16-17-14(12-8-4-2-5-9-12)15(18-19-16)13-10-6-3-7-11-13/h2-11,15,18H,1H3
InChIKeyXCSIIUJCQXCSCT-UHFFFAOYSA-N
XLogP3.45
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-5,6-diphenyl-1,6-dihydro-1,2,4-triazine?
The IUPAC name of 3-methylsulfanyl-5,6-diphenyl-1,6-dihydro-1,2,4-triazine (CID 71338907) is 3-methylsulfanyl-5,6-diphenyl-1,6-dihydro-1,2,4-triazine.
What is the SMILES notation for 3-methylsulfanyl-5,6-diphenyl-1,6-dihydro-1,2,4-triazine?
The canonical SMILES for 3-methylsulfanyl-5,6-diphenyl-1,6-dihydro-1,2,4-triazine is CSC1=NNC(c2ccccc2)C(c2ccccc2)=N1.
What is the InChIKey of 3-methylsulfanyl-5,6-diphenyl-1,6-dihydro-1,2,4-triazine?
The InChIKey is XCSIIUJCQXCSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c1-20-16-17-14(12-8-4-2-5-9-12)15(18-19-16)13-10-6-3-7-11-13/h2-11,15,18H,1H3.
What are the key properties of 3-methylsulfanyl-5,6-diphenyl-1,6-dihydro-1,2,4-triazine?
3-methylsulfanyl-5,6-diphenyl-1,6-dihydro-1,2,4-triazine has a molecular weight of 281.38 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-5,6-diphenyl-1,6-dihydro-1,2,4-triazine is sourced from PubChem (CID 71338907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).