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

C10H7Cl3FN3O2S — CID 12803487

IUPAC4-(3-chloro-4-methoxyphenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2cnn(SC(F)(Cl)Cl)c2=O)cc1Cl
InChIInChI=1S/C10H7Cl3FN3O2S/c1-19-8-3-2-6(4-7(8)11)16-5-15-17(9(16)18)20-10(12,13)14/h2-5H,1H3
InChIKeyAILLPAVEVUXWIZ-UHFFFAOYSA-N
MW358.61 g/mol
LogP3.25
Rot. Bonds4

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

4-(3-chloro-4-methoxyphenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one (PubChem CID 12803487) has the molecular formula C10H7Cl3FN3O2S and a molecular weight of 358.61 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxyphenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(3-chloro-4-methoxyphenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one
PubChem CID12803487
Molecular FormulaC10H7Cl3FN3O2S
Molecular Weight358.61 g/mol
Exact Mass356.93
IUPAC Name4-(3-chloro-4-methoxyphenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2cnn(SC(F)(Cl)Cl)c2=O)cc1Cl
InChIInChI=1S/C10H7Cl3FN3O2S/c1-19-8-3-2-6(4-7(8)11)16-5-15-17(9(16)18)20-10(12,13)14/h2-5H,1H3
InChIKeyAILLPAVEVUXWIZ-UHFFFAOYSA-N
XLogP3.25
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.61
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-chloro-4-methoxyphenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one?
The IUPAC name of 4-(3-chloro-4-methoxyphenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one (CID 12803487) is 4-(3-chloro-4-methoxyphenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(3-chloro-4-methoxyphenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(3-chloro-4-methoxyphenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one is COc1ccc(-n2cnn(SC(F)(Cl)Cl)c2=O)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methoxyphenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one?
The InChIKey is AILLPAVEVUXWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl3FN3O2S/c1-19-8-3-2-6(4-7(8)11)16-5-15-17(9(16)18)20-10(12,13)14/h2-5H,1H3.
What are the key properties of 4-(3-chloro-4-methoxyphenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one?
4-(3-chloro-4-methoxyphenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one has a molecular weight of 358.61 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methoxyphenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one is sourced from PubChem (CID 12803487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).