2-(6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-3-yl)ethanol;hydrochloride

C12H18ClN3OS — CID 2770492

IUPAC2-(6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-3-yl)ethanol;hydrochloride
SMILESCl.OCCN1CN=C(SCc2ccccc2)NC1
InChIInChI=1S/C12H17N3OS.ClH/c16-7-6-15-9-13-12(14-10-15)17-8-11-4-2-1-3-5-11;/h1-5,16H,6-10H2,(H,13,14);1H
InChIKeyLJFCFPBNSCBYOJ-UHFFFAOYSA-N
MW287.82 g/mol
LogP1.51
Rot. Bonds4

About 2-(6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-3-yl)ethanol;hydrochloride

2-(6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-3-yl)ethanol;hydrochloride (PubChem CID 2770492) has the molecular formula C12H18ClN3OS and a molecular weight of 287.82 g/mol. Its IUPAC name is 2-(6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-3-yl)ethanol;hydrochloride.

Molecular Properties

Compound Name2-(6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-3-yl)ethanol;hydrochloride
PubChem CID2770492
Molecular FormulaC12H18ClN3OS
Molecular Weight287.82 g/mol
Exact Mass287.09
IUPAC Name2-(6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-3-yl)ethanol;hydrochloride
SMILESCl.OCCN1CN=C(SCc2ccccc2)NC1
InChIInChI=1S/C12H17N3OS.ClH/c16-7-6-15-9-13-12(14-10-15)17-8-11-4-2-1-3-5-11;/h1-5,16H,6-10H2,(H,13,14);1H
InChIKeyLJFCFPBNSCBYOJ-UHFFFAOYSA-N
XLogP1.51
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.82
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-3-yl)ethanol;hydrochloride?
The IUPAC name of 2-(6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-3-yl)ethanol;hydrochloride (CID 2770492) is 2-(6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-3-yl)ethanol;hydrochloride.
What is the SMILES notation for 2-(6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-3-yl)ethanol;hydrochloride?
The canonical SMILES for 2-(6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-3-yl)ethanol;hydrochloride is Cl.OCCN1CN=C(SCc2ccccc2)NC1.
What is the InChIKey of 2-(6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-3-yl)ethanol;hydrochloride?
The InChIKey is LJFCFPBNSCBYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS.ClH/c16-7-6-15-9-13-12(14-10-15)17-8-11-4-2-1-3-5-11;/h1-5,16H,6-10H2,(H,13,14);1H.
What are the key properties of 2-(6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-3-yl)ethanol;hydrochloride?
2-(6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-3-yl)ethanol;hydrochloride has a molecular weight of 287.82 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazin-3-yl)ethanol;hydrochloride is sourced from PubChem (CID 2770492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).