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

C17H17BrFN3S — CID 129275077

IUPAC6-[(4-bromophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESFc1ccc(CN2CN=C(SCc3ccc(Br)cc3)NC2)cc1
InChIInChI=1S/C17H17BrFN3S/c18-15-5-1-14(2-6-15)10-23-17-20-11-22(12-21-17)9-13-3-7-16(19)8-4-13/h1-8H,9-12H2,(H,20,21)
InChIKeyFAOCSQVFHFMVLK-UHFFFAOYSA-N
MW394.31 g/mol
LogP4.20
Rot. Bonds4

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

6-[(4-bromophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 129275077) has the molecular formula C17H17BrFN3S and a molecular weight of 394.31 g/mol. Its IUPAC name is 6-[(4-bromophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name6-[(4-bromophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
PubChem CID129275077
Molecular FormulaC17H17BrFN3S
Molecular Weight394.31 g/mol
Exact Mass393.03
IUPAC Name6-[(4-bromophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESFc1ccc(CN2CN=C(SCc3ccc(Br)cc3)NC2)cc1
InChIInChI=1S/C17H17BrFN3S/c18-15-5-1-14(2-6-15)10-23-17-20-11-22(12-21-17)9-13-3-7-16(19)8-4-13/h1-8H,9-12H2,(H,20,21)
InChIKeyFAOCSQVFHFMVLK-UHFFFAOYSA-N
XLogP4.20
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Thiazolamine, 4,5-dihydro-N-((4-bromophenyl)methyl)-
CID 3055292
3-benzyl-6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazine chloride
CID 45108833
N-[(3-bromo-2-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 50913560
N-[(2-bromo-5-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 50913562
N-[(5-bromo-2-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 50913563
6-[(4-bromophenyl)methylsulfanyl]-3-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
CID 129275114
6-[(4-bromophenyl)methylsulfanyl]-3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
CID 129275130
6-benzylsulfanyl-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
CID 129312146
3-[(3-fluorophenyl)methyl]-6-[(5-methylcyclohepta-1,3,6-trien-1-yl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 129312288
3-[(4-fluorophenyl)methyl]-6-[(5-methylcyclohepta-1,3,6-trien-1-yl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 129312422
6-benzylsulfanyl-3-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
CID 129312561
6-benzylsulfanyl-3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
CID 129312633

Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 6-[(4-bromophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine (CID 129275077) is 6-[(4-bromophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 6-[(4-bromophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 6-[(4-bromophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine is Fc1ccc(CN2CN=C(SCc3ccc(Br)cc3)NC2)cc1.
What is the InChIKey of 6-[(4-bromophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is FAOCSQVFHFMVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN3S/c18-15-5-1-14(2-6-15)10-23-17-20-11-22(12-21-17)9-13-3-7-16(19)8-4-13/h1-8H,9-12H2,(H,20,21).
What are the key properties of 6-[(4-bromophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine?
6-[(4-bromophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 394.31 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 129275077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).