3-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

C8H6ClFN4OS — CID 79734646

IUPAC3-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2ncc(Cl)cc2F)n[nH]c1=O
InChIInChI=1S/C8H6ClFN4OS/c1-14-7(15)12-13-8(14)16-6-5(10)2-4(9)3-11-6/h2-3H,1H3,(H,12,15)
InChIKeyZLGGCDKOKXKVTD-UHFFFAOYSA-N
MW260.68 g/mol
LogP1.45
Rot. Bonds2

About 3-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 79734646) has the molecular formula C8H6ClFN4OS and a molecular weight of 260.68 g/mol. Its IUPAC name is 3-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID79734646
Molecular FormulaC8H6ClFN4OS
Molecular Weight260.68 g/mol
Exact Mass259.99
IUPAC Name3-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2ncc(Cl)cc2F)n[nH]c1=O
InChIInChI=1S/C8H6ClFN4OS/c1-14-7(15)12-13-8(14)16-6-5(10)2-4(9)3-11-6/h2-3H,1H3,(H,12,15)
InChIKeyZLGGCDKOKXKVTD-UHFFFAOYSA-N
XLogP1.45
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 79734646) is 3-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(Sc2ncc(Cl)cc2F)n[nH]c1=O.
What is the InChIKey of 3-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is ZLGGCDKOKXKVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFN4OS/c1-14-7(15)12-13-8(14)16-6-5(10)2-4(9)3-11-6/h2-3H,1H3,(H,12,15).
What are the key properties of 3-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 260.68 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 79734646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).