6-benzylsulfanyl-3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine

C17H17ClFN3S — CID 138560772

IUPAC6-benzylsulfanyl-3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESFc1ccc(CN2CN=C(SCc3ccccc3)NC2)cc1Cl
InChIInChI=1S/C17H17ClFN3S/c18-15-8-14(6-7-16(15)19)9-22-11-20-17(21-12-22)23-10-13-4-2-1-3-5-13/h1-8H,9-12H2,(H,20,21)
InChIKeyYMDQSAAFJMLLBH-UHFFFAOYSA-N
MW349.86 g/mol
LogP4.09
Rot. Bonds4

About 6-benzylsulfanyl-3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine

6-benzylsulfanyl-3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 138560772) has the molecular formula C17H17ClFN3S and a molecular weight of 349.86 g/mol. Its IUPAC name is 6-benzylsulfanyl-3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name6-benzylsulfanyl-3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
PubChem CID138560772
Molecular FormulaC17H17ClFN3S
Molecular Weight349.86 g/mol
Exact Mass349.08
IUPAC Name6-benzylsulfanyl-3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESFc1ccc(CN2CN=C(SCc3ccccc3)NC2)cc1Cl
InChIInChI=1S/C17H17ClFN3S/c18-15-8-14(6-7-16(15)19)9-22-11-20-17(21-12-22)23-10-13-4-2-1-3-5-13/h1-8H,9-12H2,(H,20,21)
InChIKeyYMDQSAAFJMLLBH-UHFFFAOYSA-N
XLogP4.09
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 6-benzylsulfanyl-3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine (CID 138560772) is 6-benzylsulfanyl-3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 6-benzylsulfanyl-3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 6-benzylsulfanyl-3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine is Fc1ccc(CN2CN=C(SCc3ccccc3)NC2)cc1Cl.
What is the InChIKey of 6-benzylsulfanyl-3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is YMDQSAAFJMLLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3S/c18-15-8-14(6-7-16(15)19)9-22-11-20-17(21-12-22)23-10-13-4-2-1-3-5-13/h1-8H,9-12H2,(H,20,21).
What are the key properties of 6-benzylsulfanyl-3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine?
6-benzylsulfanyl-3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 349.86 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 138560772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).