4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2,3,5,6-tetrafluoropyridine

C13H5ClF4N4S — CID 133371012

IUPAC4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2,3,5,6-tetrafluoropyridine
SMILESFc1nc(F)c(F)c(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)c1F
InChIInChI=1S/C13H5ClF4N4S/c14-6-3-1-5(2-4-6)12-20-13(22-21-12)23-9-7(15)10(17)19-11(18)8(9)16/h1-4H,(H,20,21,22)
InChIKeyDNADWAHFTNZMGL-UHFFFAOYSA-N
MW360.72 g/mol
LogP4.23
Rot. Bonds3

About 4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2,3,5,6-tetrafluoropyridine

4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2,3,5,6-tetrafluoropyridine (PubChem CID 133371012) has the molecular formula C13H5ClF4N4S and a molecular weight of 360.72 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2,3,5,6-tetrafluoropyridine.

Molecular Properties

Compound Name4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2,3,5,6-tetrafluoropyridine
PubChem CID133371012
Molecular FormulaC13H5ClF4N4S
Molecular Weight360.72 g/mol
Exact Mass359.99
IUPAC Name4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2,3,5,6-tetrafluoropyridine
SMILESFc1nc(F)c(F)c(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)c1F
InChIInChI=1S/C13H5ClF4N4S/c14-6-3-1-5(2-4-6)12-20-13(22-21-12)23-9-7(15)10(17)19-11(18)8(9)16/h1-4H,(H,20,21,22)
InChIKeyDNADWAHFTNZMGL-UHFFFAOYSA-N
XLogP4.23
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.72
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3,5,6-tetrafluoro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine
CID 133371013
6-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
CID 133433408
[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]phenyl]thiourea
CID 15357271
2-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine
CID 100516817
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 35989150
3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5,6-diethylpyridazine-4-carbonitrile
CID 133373433
(Z)-3-(4-chlorophenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-2-enoate
CID 8705985
5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one
CID 47152499
(3R)-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 35989027
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896445
N-carbamoyl-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35971023
4-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
CID 35052035

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2,3,5,6-tetrafluoropyridine?
The IUPAC name of 4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2,3,5,6-tetrafluoropyridine (CID 133371012) is 4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2,3,5,6-tetrafluoropyridine.
What is the SMILES notation for 4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2,3,5,6-tetrafluoropyridine?
The canonical SMILES for 4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2,3,5,6-tetrafluoropyridine is Fc1nc(F)c(F)c(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)c1F.
What is the InChIKey of 4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2,3,5,6-tetrafluoropyridine?
The InChIKey is DNADWAHFTNZMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5ClF4N4S/c14-6-3-1-5(2-4-6)12-20-13(22-21-12)23-9-7(15)10(17)19-11(18)8(9)16/h1-4H,(H,20,21,22).
What are the key properties of 4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2,3,5,6-tetrafluoropyridine?
4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2,3,5,6-tetrafluoropyridine has a molecular weight of 360.72 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2,3,5,6-tetrafluoropyridine is sourced from PubChem (CID 133371012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).