2-(3-chloro-4-fluorophenyl)-6-methoxy-1H-1,3,5-triazine-4-thione

C10H7ClFN3OS — CID 106521080

IUPAC2-(3-chloro-4-fluorophenyl)-6-methoxy-1H-1,3,5-triazine-4-thione
SMILESCOc1nc(=S)nc(-c2ccc(F)c(Cl)c2)[nH]1
InChIInChI=1S/C10H7ClFN3OS/c1-16-9-13-8(14-10(17)15-9)5-2-3-7(12)6(11)4-5/h2-4H,1H3,(H,13,14,15,17)
InChIKeyGUJFVGLZCLFUIW-UHFFFAOYSA-N
MW271.70 g/mol
LogP3.00
Rot. Bonds2

About 2-(3-chloro-4-fluorophenyl)-6-methoxy-1H-1,3,5-triazine-4-thione

2-(3-chloro-4-fluorophenyl)-6-methoxy-1H-1,3,5-triazine-4-thione (PubChem CID 106521080) has the molecular formula C10H7ClFN3OS and a molecular weight of 271.70 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-6-methoxy-1H-1,3,5-triazine-4-thione.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-6-methoxy-1H-1,3,5-triazine-4-thione
PubChem CID106521080
Molecular FormulaC10H7ClFN3OS
Molecular Weight271.70 g/mol
Exact Mass271.00
IUPAC Name2-(3-chloro-4-fluorophenyl)-6-methoxy-1H-1,3,5-triazine-4-thione
SMILESCOc1nc(=S)nc(-c2ccc(F)c(Cl)c2)[nH]1
InChIInChI=1S/C10H7ClFN3OS/c1-16-9-13-8(14-10(17)15-9)5-2-3-7(12)6(11)4-5/h2-4H,1H3,(H,13,14,15,17)
InChIKeyGUJFVGLZCLFUIW-UHFFFAOYSA-N
XLogP3.00
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-tert-butylphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione
CID 106516642
2-(3-chloro-4-fluorophenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine
CID 82879286
2-(2,3-dichlorophenyl)-6-methoxy-1H-1,3,5-triazine-4-thione
CID 106514087
2-(3-ethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione
CID 106519900
2-(3-chloro-4-fluorophenyl)-5,6-dimethyl-1H-benzimidazole
CID 82880012
2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylic acid
CID 62532949
5-chloro-6-fluoro-2-methoxy-1H-benzimidazole
CID 131079725
ethyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 62533448
6-(3-chloro-4-fluorophenyl)-2-(ethoxymethyl)-1H-pyrimidine-4-thione
CID 106521030
6-bromo-2-(3-chloro-4-fluorophenyl)-1H-benzimidazole
CID 71815925
tert-butyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 62533291
4-(3-chloro-4-fluorophenyl)-6-methoxypyrimidin-2-amine
CID 114052976

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-6-methoxy-1H-1,3,5-triazine-4-thione?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-6-methoxy-1H-1,3,5-triazine-4-thione (CID 106521080) is 2-(3-chloro-4-fluorophenyl)-6-methoxy-1H-1,3,5-triazine-4-thione.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-6-methoxy-1H-1,3,5-triazine-4-thione?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-6-methoxy-1H-1,3,5-triazine-4-thione is COc1nc(=S)nc(-c2ccc(F)c(Cl)c2)[nH]1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-6-methoxy-1H-1,3,5-triazine-4-thione?
The InChIKey is GUJFVGLZCLFUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFN3OS/c1-16-9-13-8(14-10(17)15-9)5-2-3-7(12)6(11)4-5/h2-4H,1H3,(H,13,14,15,17).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-6-methoxy-1H-1,3,5-triazine-4-thione?
2-(3-chloro-4-fluorophenyl)-6-methoxy-1H-1,3,5-triazine-4-thione has a molecular weight of 271.70 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-6-methoxy-1H-1,3,5-triazine-4-thione is sourced from PubChem (CID 106521080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).