3,6-dichloro-5-phenylsulfanyl-1,2,4-triazine

C9H5Cl2N3S — CID 14774765

IUPAC3,6-dichloro-5-phenylsulfanyl-1,2,4-triazine
SMILESClc1nnc(Cl)c(Sc2ccccc2)n1
InChIInChI=1S/C9H5Cl2N3S/c10-7-8(12-9(11)14-13-7)15-6-4-2-1-3-5-6/h1-5H
InChIKeyPZDAUPCBEARGNG-UHFFFAOYSA-N
MW258.13 g/mol
LogP3.33
Rot. Bonds2

About 3,6-dichloro-5-phenylsulfanyl-1,2,4-triazine

3,6-dichloro-5-phenylsulfanyl-1,2,4-triazine (PubChem CID 14774765) has the molecular formula C9H5Cl2N3S and a molecular weight of 258.13 g/mol. Its IUPAC name is 3,6-dichloro-5-phenylsulfanyl-1,2,4-triazine.

Molecular Properties

Compound Name3,6-dichloro-5-phenylsulfanyl-1,2,4-triazine
PubChem CID14774765
Molecular FormulaC9H5Cl2N3S
Molecular Weight258.13 g/mol
Exact Mass256.96
IUPAC Name3,6-dichloro-5-phenylsulfanyl-1,2,4-triazine
SMILESClc1nnc(Cl)c(Sc2ccccc2)n1
InChIInChI=1S/C9H5Cl2N3S/c10-7-8(12-9(11)14-13-7)15-6-4-2-1-3-5-6/h1-5H
InChIKeyPZDAUPCBEARGNG-UHFFFAOYSA-N
XLogP3.33
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.13
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-5-phenylsulfanyl-1,2,4-triazine?
The IUPAC name of 3,6-dichloro-5-phenylsulfanyl-1,2,4-triazine (CID 14774765) is 3,6-dichloro-5-phenylsulfanyl-1,2,4-triazine.
What is the SMILES notation for 3,6-dichloro-5-phenylsulfanyl-1,2,4-triazine?
The canonical SMILES for 3,6-dichloro-5-phenylsulfanyl-1,2,4-triazine is Clc1nnc(Cl)c(Sc2ccccc2)n1.
What is the InChIKey of 3,6-dichloro-5-phenylsulfanyl-1,2,4-triazine?
The InChIKey is PZDAUPCBEARGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2N3S/c10-7-8(12-9(11)14-13-7)15-6-4-2-1-3-5-6/h1-5H.
What are the key properties of 3,6-dichloro-5-phenylsulfanyl-1,2,4-triazine?
3,6-dichloro-5-phenylsulfanyl-1,2,4-triazine has a molecular weight of 258.13 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-5-phenylsulfanyl-1,2,4-triazine is sourced from PubChem (CID 14774765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).