3-benzyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine

C17H18ClN3S — CID 2806772

IUPAC3-benzyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESClc1ccc(CSC2=NCN(Cc3ccccc3)CN2)cc1
InChIInChI=1S/C17H18ClN3S/c18-16-8-6-15(7-9-16)11-22-17-19-12-21(13-20-17)10-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,19,20)
InChIKeyKLTHFVLDOAQTJF-UHFFFAOYSA-N
MW331.87 g/mol
LogP3.95
Rot. Bonds4

About 3-benzyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine

3-benzyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 2806772) has the molecular formula C17H18ClN3S and a molecular weight of 331.87 g/mol. Its IUPAC name is 3-benzyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name3-benzyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
PubChem CID2806772
Molecular FormulaC17H18ClN3S
Molecular Weight331.87 g/mol
Exact Mass331.09
IUPAC Name3-benzyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESClc1ccc(CSC2=NCN(Cc3ccccc3)CN2)cc1
InChIInChI=1S/C17H18ClN3S/c18-16-8-6-15(7-9-16)11-22-17-19-12-21(13-20-17)10-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,19,20)
InChIKeyKLTHFVLDOAQTJF-UHFFFAOYSA-N
XLogP3.95
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 3-benzyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (CID 2806772) is 3-benzyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 3-benzyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 3-benzyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is Clc1ccc(CSC2=NCN(Cc3ccccc3)CN2)cc1.
What is the InChIKey of 3-benzyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is KLTHFVLDOAQTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3S/c18-16-8-6-15(7-9-16)11-22-17-19-12-21(13-20-17)10-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,19,20).
What are the key properties of 3-benzyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
3-benzyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 331.87 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 2806772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).