2-[6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethanol

C12H15Cl2N3OS — CID 2806899

IUPAC2-[6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethanol
SMILESOCCN1CN=C(SCc2ccc(Cl)c(Cl)c2)NC1
InChIInChI=1S/C12H15Cl2N3OS/c13-10-2-1-9(5-11(10)14)6-19-12-15-7-17(3-4-18)8-16-12/h1-2,5,18H,3-4,6-8H2,(H,15,16)
InChIKeyHKJMBKFLTZYKEY-UHFFFAOYSA-N
MW320.25 g/mol
LogP2.40
Rot. Bonds4

About 2-[6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethanol

2-[6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethanol (PubChem CID 2806899) has the molecular formula C12H15Cl2N3OS and a molecular weight of 320.25 g/mol. Its IUPAC name is 2-[6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethanol.

Molecular Properties

Compound Name2-[6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethanol
PubChem CID2806899
Molecular FormulaC12H15Cl2N3OS
Molecular Weight320.25 g/mol
Exact Mass319.03
IUPAC Name2-[6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethanol
SMILESOCCN1CN=C(SCc2ccc(Cl)c(Cl)c2)NC1
InChIInChI=1S/C12H15Cl2N3OS/c13-10-2-1-9(5-11(10)14)6-19-12-15-7-17(3-4-18)8-16-12/h1-2,5,18H,3-4,6-8H2,(H,15,16)
InChIKeyHKJMBKFLTZYKEY-UHFFFAOYSA-N
XLogP2.40
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethanol?
The IUPAC name of 2-[6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethanol (CID 2806899) is 2-[6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethanol.
What is the SMILES notation for 2-[6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethanol?
The canonical SMILES for 2-[6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethanol is OCCN1CN=C(SCc2ccc(Cl)c(Cl)c2)NC1.
What is the InChIKey of 2-[6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethanol?
The InChIKey is HKJMBKFLTZYKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N3OS/c13-10-2-1-9(5-11(10)14)6-19-12-15-7-17(3-4-18)8-16-12/h1-2,5,18H,3-4,6-8H2,(H,15,16).
What are the key properties of 2-[6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethanol?
2-[6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethanol has a molecular weight of 320.25 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethanol is sourced from PubChem (CID 2806899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).