3-[(3,4-difluorophenyl)methyl]-6-[(5-methylcyclohepta-1,3,6-trien-1-yl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine

C19H21F2N3S — CID 129312423

IUPAC3-[(3,4-difluorophenyl)methyl]-6-[(5-methylcyclohepta-1,3,6-trien-1-yl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESCC1C=CC=C(CSC2=NCN(Cc3ccc(F)c(F)c3)CN2)C=C1
InChIInChI=1S/C19H21F2N3S/c1-14-3-2-4-15(6-5-14)11-25-19-22-12-24(13-23-19)10-16-7-8-17(20)18(21)9-16/h2-9,14H,10-13H2,1H3,(H,22,23)
InChIKeyMESFOUZJQLQQBN-UHFFFAOYSA-N
MW361.46 g/mol
LogP4.06
Rot. Bonds4

About 3-[(3,4-difluorophenyl)methyl]-6-[(5-methylcyclohepta-1,3,6-trien-1-yl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine

3-[(3,4-difluorophenyl)methyl]-6-[(5-methylcyclohepta-1,3,6-trien-1-yl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 129312423) has the molecular formula C19H21F2N3S and a molecular weight of 361.46 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl]-6-[(5-methylcyclohepta-1,3,6-trien-1-yl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl]-6-[(5-methylcyclohepta-1,3,6-trien-1-yl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
PubChem CID129312423
Molecular FormulaC19H21F2N3S
Molecular Weight361.46 g/mol
Exact Mass361.14
IUPAC Name3-[(3,4-difluorophenyl)methyl]-6-[(5-methylcyclohepta-1,3,6-trien-1-yl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESCC1C=CC=C(CSC2=NCN(Cc3ccc(F)c(F)c3)CN2)C=C1
InChIInChI=1S/C19H21F2N3S/c1-14-3-2-4-15(6-5-14)11-25-19-22-12-24(13-23-19)10-16-7-8-17(20)18(21)9-16/h2-9,14H,10-13H2,1H3,(H,22,23)
InChIKeyMESFOUZJQLQQBN-UHFFFAOYSA-N
XLogP4.06
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl]-6-[(5-methylcyclohepta-1,3,6-trien-1-yl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl]-6-[(5-methylcyclohepta-1,3,6-trien-1-yl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (CID 129312423) is 3-[(3,4-difluorophenyl)methyl]-6-[(5-methylcyclohepta-1,3,6-trien-1-yl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl]-6-[(5-methylcyclohepta-1,3,6-trien-1-yl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl]-6-[(5-methylcyclohepta-1,3,6-trien-1-yl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is CC1C=CC=C(CSC2=NCN(Cc3ccc(F)c(F)c3)CN2)C=C1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl]-6-[(5-methylcyclohepta-1,3,6-trien-1-yl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is MESFOUZJQLQQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3S/c1-14-3-2-4-15(6-5-14)11-25-19-22-12-24(13-23-19)10-16-7-8-17(20)18(21)9-16/h2-9,14H,10-13H2,1H3,(H,22,23).
What are the key properties of 3-[(3,4-difluorophenyl)methyl]-6-[(5-methylcyclohepta-1,3,6-trien-1-yl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
3-[(3,4-difluorophenyl)methyl]-6-[(5-methylcyclohepta-1,3,6-trien-1-yl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 361.46 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl]-6-[(5-methylcyclohepta-1,3,6-trien-1-yl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 129312423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).