3-[(2-chloro-6-fluorophenyl)methyl]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium

C17H16Cl2F2N3S+ — CID 7176937

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
SMILESFc1cccc(Cl)c1CSC1=NC[NH+](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)/p+1
InChIKeyKEYWBFRDNZKFCL-UHFFFAOYSA-O
MW403.31 g/mol
LogP3.46
Rot. Bonds4

About 3-[(2-chloro-6-fluorophenyl)methyl]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium

3-[(2-chloro-6-fluorophenyl)methyl]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium (PubChem CID 7176937) has the molecular formula C17H16Cl2F2N3S+ and a molecular weight of 403.31 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
PubChem CID7176937
Molecular FormulaC17H16Cl2F2N3S+
Molecular Weight403.31 g/mol
Exact Mass402.04
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
SMILESFc1cccc(Cl)c1CSC1=NC[NH+](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)/p+1
InChIKeyKEYWBFRDNZKFCL-UHFFFAOYSA-O
XLogP3.46
TPSA28.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(2-chloro-6-fluorophenyl)methyl]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium with MolForge

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Related Compounds

6-[3-(4-chlorophenyl)sulfanylpropylimino]-2-phenyl-2,5-dihydro-1H-1,3,5-triazin-4-amine;hydrochloride
CID 136069662
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
(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
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 68567612
(4S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 70887739

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium (CID 7176937) is 3-[(2-chloro-6-fluorophenyl)methyl]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium is Fc1cccc(Cl)c1CSC1=NC[NH+](Cc2c(F)cccc2Cl)CN1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
The InChIKey is KEYWBFRDNZKFCL-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
3-[(2-chloro-6-fluorophenyl)methyl]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium has a molecular weight of 403.31 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium is sourced from PubChem (CID 7176937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).