2-[dichloro(fluoro)methyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-one

C9H4Cl4FN3OS — CID 20524302

IUPAC2-[dichloro(fluoro)methyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-one
SMILESO=c1n(-c2ccc(Cl)c(Cl)c2)cnn1SC(F)(Cl)Cl
InChIInChI=1S/C9H4Cl4FN3OS/c10-6-2-1-5(3-7(6)11)16-4-15-17(8(16)18)19-9(12,13)14/h1-4H
InChIKeyOHPWVVKJFLPALK-UHFFFAOYSA-N
MW363.03 g/mol
LogP3.90
Rot. Bonds3

About 2-[dichloro(fluoro)methyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-one

2-[dichloro(fluoro)methyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-one (PubChem CID 20524302) has the molecular formula C9H4Cl4FN3OS and a molecular weight of 363.03 g/mol. Its IUPAC name is 2-[dichloro(fluoro)methyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[dichloro(fluoro)methyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-one
PubChem CID20524302
Molecular FormulaC9H4Cl4FN3OS
Molecular Weight363.03 g/mol
Exact Mass360.88
IUPAC Name2-[dichloro(fluoro)methyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-one
SMILESO=c1n(-c2ccc(Cl)c(Cl)c2)cnn1SC(F)(Cl)Cl
InChIInChI=1S/C9H4Cl4FN3OS/c10-6-2-1-5(3-7(6)11)16-4-15-17(8(16)18)19-9(12,13)14/h1-4H
InChIKeyOHPWVVKJFLPALK-UHFFFAOYSA-N
XLogP3.90
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.03
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[dichloro(fluoro)methyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[dichloro(fluoro)methyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-one (CID 20524302) is 2-[dichloro(fluoro)methyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[dichloro(fluoro)methyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[dichloro(fluoro)methyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-one is O=c1n(-c2ccc(Cl)c(Cl)c2)cnn1SC(F)(Cl)Cl.
What is the InChIKey of 2-[dichloro(fluoro)methyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-one?
The InChIKey is OHPWVVKJFLPALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl4FN3OS/c10-6-2-1-5(3-7(6)11)16-4-15-17(8(16)18)19-9(12,13)14/h1-4H.
What are the key properties of 2-[dichloro(fluoro)methyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-one?
2-[dichloro(fluoro)methyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-one has a molecular weight of 363.03 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dichloro(fluoro)methyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 20524302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).