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

C17H15Cl2F2N3S — CID 2798157

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESFc1cccc(Cl)c1CSC1=NCN(Cc2c(F)cccc2Cl)CN1
InChIInChI=1S/C17H15Cl2F2N3S/c18-13-3-1-5-15(20)11(13)7-24-9-22-17(23-10-24)25-8-12-14(19)4-2-6-16(12)21/h1-6H,7-10H2,(H,22,23)
InChIKeyKEYWBFRDNZKFCL-UHFFFAOYSA-N
MW402.30 g/mol
LogP4.88
Rot. Bonds4

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

3-[(2-chloro-6-fluorophenyl)methyl]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 2798157) has the molecular formula C17H15Cl2F2N3S and a molecular weight of 402.30 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
PubChem CID2798157
Molecular FormulaC17H15Cl2F2N3S
Molecular Weight402.30 g/mol
Exact Mass401.03
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESFc1cccc(Cl)c1CSC1=NCN(Cc2c(F)cccc2Cl)CN1
InChIInChI=1S/C17H15Cl2F2N3S/c18-13-3-1-5-15(20)11(13)7-24-9-22-17(23-10-24)25-8-12-14(19)4-2-6-16(12)21/h1-6H,7-10H2,(H,22,23)
InChIKeyKEYWBFRDNZKFCL-UHFFFAOYSA-N
XLogP4.88
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-Chloro-6-fluorobenzyl)thio]-6-phenyl-1,3,5-triazin-2-ol
CID 2818540
2-Thiazoline, 2-((o-chlorobenzyl)amino)-
CID 3055295
6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(2,6-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
CID 2798155
4-(4-Chlorobenzylthio)-1-(4-chlorophenethyl)-1,2,3,6-tetrahydro-1,3,5-triazine
CID 44193717
4-(4-Chlorobenzylthio)-1-phenethyl-1,2,3,6-tetrahydro-1,3,5-triazine
CID 44193718
3-benzyl-6-benzylsulfanyl-2,4-dihydro-1H-1,3,5-triazine chloride
CID 45108833
6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropyl-2,4-dihydro-1H-1,3,5-triazine
CID 2798323
(4R,5S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 11257996
(4R,5S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 59655437
(4S,5R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 68567016
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 68567020
(4S,5R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 68567608

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (CID 2798157) is 3-[(2-chloro-6-fluorophenyl)methyl]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is Fc1cccc(Cl)c1CSC1=NCN(Cc2c(F)cccc2Cl)CN1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is KEYWBFRDNZKFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2F2N3S/c18-13-3-1-5-15(20)11(13)7-24-9-22-17(23-10-24)25-8-12-14(19)4-2-6-16(12)21/h1-6H,7-10H2,(H,22,23).
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
3-[(2-chloro-6-fluorophenyl)methyl]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 402.30 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 2798157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).