4-butyl-3-[(6-chloro-5-fluoro-3-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-one

C12H14ClFN4OS — CID 125420685

IUPAC4-butyl-3-[(6-chloro-5-fluoro-3-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(SCc2cnc(Cl)c(F)c2)n[nH]c1=O
InChIInChI=1S/C12H14ClFN4OS/c1-2-3-4-18-11(19)16-17-12(18)20-7-8-5-9(14)10(13)15-6-8/h5-6H,2-4,7H2,1H3,(H,16,19)
InChIKeyMIGAFNBYWXEXHJ-UHFFFAOYSA-N
MW316.79 g/mol
LogP2.85
Rot. Bonds6

About 4-butyl-3-[(6-chloro-5-fluoro-3-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-one

4-butyl-3-[(6-chloro-5-fluoro-3-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 125420685) has the molecular formula C12H14ClFN4OS and a molecular weight of 316.79 g/mol. Its IUPAC name is 4-butyl-3-[(6-chloro-5-fluoro-3-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-butyl-3-[(6-chloro-5-fluoro-3-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID125420685
Molecular FormulaC12H14ClFN4OS
Molecular Weight316.79 g/mol
Exact Mass316.06
IUPAC Name4-butyl-3-[(6-chloro-5-fluoro-3-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(SCc2cnc(Cl)c(F)c2)n[nH]c1=O
InChIInChI=1S/C12H14ClFN4OS/c1-2-3-4-18-11(19)16-17-12(18)20-7-8-5-9(14)10(13)15-6-8/h5-6H,2-4,7H2,1H3,(H,16,19)
InChIKeyMIGAFNBYWXEXHJ-UHFFFAOYSA-N
XLogP2.85
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-butyl-3-[(6-chloro-5-fluoro-3-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 31056588
4-butyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 25341727
4-butyl-3-(trimethylsilylmethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 56529312
3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 7455819
4-butyl-3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 46529954
4-propyl-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 33131001
3-[(4-amino-2-chlorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 55129091
3-[3-(4-chlorophenoxy)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 8950806
4-butyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-one
CID 36823507
N-acetyl-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9377328
3-[(3-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 40689180
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide
CID 18129054

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-[(6-chloro-5-fluoro-3-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-butyl-3-[(6-chloro-5-fluoro-3-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-one (CID 125420685) is 4-butyl-3-[(6-chloro-5-fluoro-3-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-butyl-3-[(6-chloro-5-fluoro-3-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-butyl-3-[(6-chloro-5-fluoro-3-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-one is CCCCn1c(SCc2cnc(Cl)c(F)c2)n[nH]c1=O.
What is the InChIKey of 4-butyl-3-[(6-chloro-5-fluoro-3-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is MIGAFNBYWXEXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN4OS/c1-2-3-4-18-11(19)16-17-12(18)20-7-8-5-9(14)10(13)15-6-8/h5-6H,2-4,7H2,1H3,(H,16,19).
What are the key properties of 4-butyl-3-[(6-chloro-5-fluoro-3-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
4-butyl-3-[(6-chloro-5-fluoro-3-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 316.79 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-[(6-chloro-5-fluoro-3-pyridinyl)methylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 125420685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).