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

C19H22FN3S — CID 129312422

IUPAC3-[(4-fluorophenyl)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)cc3)CN2)C=C1
InChIInChI=1S/C19H22FN3S/c1-15-3-2-4-17(6-5-15)12-24-19-21-13-23(14-22-19)11-16-7-9-18(20)10-8-16/h2-10,15H,11-14H2,1H3,(H,21,22)
InChIKeyHNBXPMUARHWVED-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.92
Rot. Bonds4

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

3-[(4-fluorophenyl)methyl]-6-[(5-methylcyclohepta-1,3,6-trien-1-yl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 129312422) has the molecular formula C19H22FN3S and a molecular weight of 343.47 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-6-[(5-methylcyclohepta-1,3,6-trien-1-yl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-6-[(5-methylcyclohepta-1,3,6-trien-1-yl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
PubChem CID129312422
Molecular FormulaC19H22FN3S
Molecular Weight343.47 g/mol
Exact Mass343.15
IUPAC Name3-[(4-fluorophenyl)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)cc3)CN2)C=C1
InChIInChI=1S/C19H22FN3S/c1-15-3-2-4-17(6-5-15)12-24-19-21-13-23(14-22-19)11-16-7-9-18(20)10-8-16/h2-10,15H,11-14H2,1H3,(H,21,22)
InChIKeyHNBXPMUARHWVED-UHFFFAOYSA-N
XLogP3.92
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-benzyl-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 383596
N-(4-fluorobenzyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 2997276
N-benzyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 2446693
Pseudourea, 1,3-dibenzyl-2-ethyl-2-thio-, hydrobromide
CID 203314
N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 2733074
ethyl N-benzyl-N'-methylcarbamimidothioate
CID 44390482
propyl N-benzyl-N'-methylcarbamimidothioate
CID 44390483
2-Benzyliminohexahydro-1,3-thiazepine
CID 820129
3-Benzyl-6-(methylthio)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 2806874
3-benzyl-6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazine chloride
CID 45108833
3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 2798319
N-[(2-fluoro-3-methylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 82678591

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-6-[(5-methylcyclohepta-1,3,6-trien-1-yl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-6-[(5-methylcyclohepta-1,3,6-trien-1-yl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (CID 129312422) is 3-[(4-fluorophenyl)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-[(4-fluorophenyl)methyl]-6-[(5-methylcyclohepta-1,3,6-trien-1-yl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 3-[(4-fluorophenyl)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)cc3)CN2)C=C1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-6-[(5-methylcyclohepta-1,3,6-trien-1-yl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is HNBXPMUARHWVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3S/c1-15-3-2-4-17(6-5-15)12-24-19-21-13-23(14-22-19)11-16-7-9-18(20)10-8-16/h2-10,15H,11-14H2,1H3,(H,21,22).
What are the key properties of 3-[(4-fluorophenyl)methyl]-6-[(5-methylcyclohepta-1,3,6-trien-1-yl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
3-[(4-fluorophenyl)methyl]-6-[(5-methylcyclohepta-1,3,6-trien-1-yl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 343.47 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-6-[(5-methylcyclohepta-1,3,6-trien-1-yl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 129312422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).