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

C12H15Cl3N3OS- — CID 45108827

IUPAC2-[6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethanol chloride
SMILESOCCN1CN=C(SCc2ccc(Cl)c(Cl)c2)NC1.[Cl-]
InChIInChI=1S/C12H15Cl2N3OS.ClH/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);1H/p-1
InChIKeyHVPITQDHAUUHSX-UHFFFAOYSA-M
MW355.70 g/mol
LogP-0.60
Rot. Bonds4

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

2-[6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethanol chloride (PubChem CID 45108827) has the molecular formula C12H15Cl3N3OS- and a molecular weight of 355.70 g/mol. Its IUPAC name is 2-[6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethanol chloride.

Molecular Properties

Compound Name2-[6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethanol chloride
PubChem CID45108827
Molecular FormulaC12H15Cl3N3OS-
Molecular Weight355.70 g/mol
Exact Mass354.00
IUPAC Name2-[6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethanol chloride
SMILESOCCN1CN=C(SCc2ccc(Cl)c(Cl)c2)NC1.[Cl-]
InChIInChI=1S/C12H15Cl2N3OS.ClH/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);1H/p-1
InChIKeyHVPITQDHAUUHSX-UHFFFAOYSA-M
XLogP-0.60
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.70
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 chloride?
The IUPAC name of 2-[6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethanol chloride (CID 45108827) is 2-[6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethanol chloride.
What is the SMILES notation for 2-[6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethanol chloride?
The canonical SMILES for 2-[6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethanol chloride is OCCN1CN=C(SCc2ccc(Cl)c(Cl)c2)NC1.[Cl-].
What is the InChIKey of 2-[6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethanol chloride?
The InChIKey is HVPITQDHAUUHSX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15Cl2N3OS.ClH/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);1H/p-1.
What are the key properties of 2-[6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethanol chloride?
2-[6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethanol chloride has a molecular weight of 355.70 g/mol, XLogP of -0.60, 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 chloride is sourced from PubChem (CID 45108827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).