3-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyridazine-6-thione

C12H8ClF3N2S — CID 106522982

IUPAC3-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyridazine-6-thione
SMILESCc1cc(C(F)(F)F)ccc1-c1cc(Cl)n[nH]c1=S
InChIInChI=1S/C12H8ClF3N2S/c1-6-4-7(12(14,15)16)2-3-8(6)9-5-10(13)17-18-11(9)19/h2-5H,1H3,(H,18,19)
InChIKeyBYAOZGBIVKFYNQ-UHFFFAOYSA-N
MW304.72 g/mol
LogP4.79
Rot. Bonds1

About 3-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyridazine-6-thione

3-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyridazine-6-thione (PubChem CID 106522982) has the molecular formula C12H8ClF3N2S and a molecular weight of 304.72 g/mol. Its IUPAC name is 3-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyridazine-6-thione.

Molecular Properties

Compound Name3-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyridazine-6-thione
PubChem CID106522982
Molecular FormulaC12H8ClF3N2S
Molecular Weight304.72 g/mol
Exact Mass304.00
IUPAC Name3-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyridazine-6-thione
SMILESCc1cc(C(F)(F)F)ccc1-c1cc(Cl)n[nH]c1=S
InChIInChI=1S/C12H8ClF3N2S/c1-6-4-7(12(14,15)16)2-3-8(6)9-5-10(13)17-18-11(9)19/h2-5H,1H3,(H,18,19)
InChIKeyBYAOZGBIVKFYNQ-UHFFFAOYSA-N
XLogP4.79
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.72
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-(2-methylphenyl)-1H-pyridazine-6-thione
CID 106514485
5-fluoro-6-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione
CID 106522970
1,2-dichloro-3-[2-methyl-4-(trifluoromethyl)phenyl]benzene
CID 118815271
4-chloro-2-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde
CID 102755539
2,4-difluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]benzene
CID 169072337
2-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 70317978
3-chloro-5-pyrimidin-5-yl-1H-pyridazine-6-thione
CID 106516243
3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde
CID 102755549
[5-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methanamine
CID 102755639
3-methyl-5-(trifluoromethyl)-1H-pyridine-2-thione
CID 97033267
4-bromo-2-methyl-6-[2-methyl-4-(trifluoromethyl)phenyl]pyrimidine
CID 102752878
6-[2-methyl-4-(trifluoromethyl)phenyl]pyridin-3-amine
CID 102755510

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyridazine-6-thione?
The IUPAC name of 3-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyridazine-6-thione (CID 106522982) is 3-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyridazine-6-thione.
What is the SMILES notation for 3-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyridazine-6-thione?
The canonical SMILES for 3-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyridazine-6-thione is Cc1cc(C(F)(F)F)ccc1-c1cc(Cl)n[nH]c1=S.
What is the InChIKey of 3-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyridazine-6-thione?
The InChIKey is BYAOZGBIVKFYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2S/c1-6-4-7(12(14,15)16)2-3-8(6)9-5-10(13)17-18-11(9)19/h2-5H,1H3,(H,18,19).
What are the key properties of 3-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyridazine-6-thione?
3-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyridazine-6-thione has a molecular weight of 304.72 g/mol, XLogP of 4.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyridazine-6-thione is sourced from PubChem (CID 106522982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).