3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one

C10H7ClFN3OS — CID 135509325

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(SCc2c(F)cccc2Cl)[nH]1
InChIInChI=1S/C10H7ClFN3OS/c11-7-2-1-3-8(12)6(7)5-17-10-14-9(16)4-13-15-10/h1-4H,5H2,(H,14,15,16)
InChIKeyDUXRTQBHWWWBQP-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.25
Rot. Bonds3

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one (PubChem CID 135509325) has the molecular formula C10H7ClFN3OS and a molecular weight of 271.70 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
PubChem CID135509325
Molecular FormulaC10H7ClFN3OS
Molecular Weight271.70 g/mol
Exact Mass271.00
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(SCc2c(F)cccc2Cl)[nH]1
InChIInChI=1S/C10H7ClFN3OS/c11-7-2-1-3-8(12)6(7)5-17-10-14-9(16)4-13-15-10/h1-4H,5H2,(H,14,15,16)
InChIKeyDUXRTQBHWWWBQP-UHFFFAOYSA-N
XLogP2.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one (CID 135509325) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one is O=c1cnnc(SCc2c(F)cccc2Cl)[nH]1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The InChIKey is DUXRTQBHWWWBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFN3OS/c11-7-2-1-3-8(12)6(7)5-17-10-14-9(16)4-13-15-10/h1-4H,5H2,(H,14,15,16).
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one has a molecular weight of 271.70 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135509325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).