3-[2-(2-chlorophenoxy)ethylsulfanyl]-5,6-diphenyl-1,2,4-triazine

C23H18ClN3OS — CID 6418668

IUPAC3-[2-(2-chlorophenoxy)ethylsulfanyl]-5,6-diphenyl-1,2,4-triazine
SMILESClc1ccccc1OCCSc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C23H18ClN3OS/c24-19-13-7-8-14-20(19)28-15-16-29-23-25-21(17-9-3-1-4-10-17)22(26-27-23)18-11-5-2-6-12-18/h1-14H,15-16H2
InChIKeyGTWMNUWGALPNAV-UHFFFAOYSA-N
MW419.94 g/mol
LogP6.03
Rot. Bonds7

About 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5,6-diphenyl-1,2,4-triazine

3-[2-(2-chlorophenoxy)ethylsulfanyl]-5,6-diphenyl-1,2,4-triazine (PubChem CID 6418668) has the molecular formula C23H18ClN3OS and a molecular weight of 419.94 g/mol. Its IUPAC name is 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5,6-diphenyl-1,2,4-triazine.

Molecular Properties

Compound Name3-[2-(2-chlorophenoxy)ethylsulfanyl]-5,6-diphenyl-1,2,4-triazine
PubChem CID6418668
Molecular FormulaC23H18ClN3OS
Molecular Weight419.94 g/mol
Exact Mass419.09
IUPAC Name3-[2-(2-chlorophenoxy)ethylsulfanyl]-5,6-diphenyl-1,2,4-triazine
SMILESClc1ccccc1OCCSc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C23H18ClN3OS/c24-19-13-7-8-14-20(19)28-15-16-29-23-25-21(17-9-3-1-4-10-17)22(26-27-23)18-11-5-2-6-12-18/h1-14H,15-16H2
InChIKeyGTWMNUWGALPNAV-UHFFFAOYSA-N
XLogP6.03
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.94
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5,6-diphenyl-1,2,4-triazine?
The IUPAC name of 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5,6-diphenyl-1,2,4-triazine (CID 6418668) is 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5,6-diphenyl-1,2,4-triazine.
What is the SMILES notation for 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5,6-diphenyl-1,2,4-triazine?
The canonical SMILES for 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5,6-diphenyl-1,2,4-triazine is Clc1ccccc1OCCSc1nnc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5,6-diphenyl-1,2,4-triazine?
The InChIKey is GTWMNUWGALPNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3OS/c24-19-13-7-8-14-20(19)28-15-16-29-23-25-21(17-9-3-1-4-10-17)22(26-27-23)18-11-5-2-6-12-18/h1-14H,15-16H2.
What are the key properties of 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5,6-diphenyl-1,2,4-triazine?
3-[2-(2-chlorophenoxy)ethylsulfanyl]-5,6-diphenyl-1,2,4-triazine has a molecular weight of 419.94 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5,6-diphenyl-1,2,4-triazine is sourced from PubChem (CID 6418668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).