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

C10H7Cl3FN3OS — CID 20524301

IUPAC4-(4-chloro-2-methylphenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one
SMILESCc1cc(Cl)ccc1-n1cnn(SC(F)(Cl)Cl)c1=O
InChIInChI=1S/C10H7Cl3FN3OS/c1-6-4-7(11)2-3-8(6)16-5-15-17(9(16)18)19-10(12,13)14/h2-5H,1H3
InChIKeyIDZNBACGYJZNEY-UHFFFAOYSA-N
MW342.61 g/mol
LogP3.55
Rot. Bonds3

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

4-(4-chloro-2-methylphenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one (PubChem CID 20524301) has the molecular formula C10H7Cl3FN3OS and a molecular weight of 342.61 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one
PubChem CID20524301
Molecular FormulaC10H7Cl3FN3OS
Molecular Weight342.61 g/mol
Exact Mass340.94
IUPAC Name4-(4-chloro-2-methylphenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one
SMILESCc1cc(Cl)ccc1-n1cnn(SC(F)(Cl)Cl)c1=O
InChIInChI=1S/C10H7Cl3FN3OS/c1-6-4-7(11)2-3-8(6)16-5-15-17(9(16)18)19-10(12,13)14/h2-5H,1H3
InChIKeyIDZNBACGYJZNEY-UHFFFAOYSA-N
XLogP3.55
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.61
LogP ≤ 53.55
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 4-(4-chloro-2-methylphenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one?
The IUPAC name of 4-(4-chloro-2-methylphenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one (CID 20524301) is 4-(4-chloro-2-methylphenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(4-chloro-2-methylphenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(4-chloro-2-methylphenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one is Cc1cc(Cl)ccc1-n1cnn(SC(F)(Cl)Cl)c1=O.
What is the InChIKey of 4-(4-chloro-2-methylphenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one?
The InChIKey is IDZNBACGYJZNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl3FN3OS/c1-6-4-7(11)2-3-8(6)16-5-15-17(9(16)18)19-10(12,13)14/h2-5H,1H3.
What are the key properties of 4-(4-chloro-2-methylphenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one?
4-(4-chloro-2-methylphenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one has a molecular weight of 342.61 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one is sourced from PubChem (CID 20524301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).