4-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine

C22H16ClFN4O2S — CID 27041931

IUPAC4-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
SMILESFc1ccc(-n2c(SCc3cc(Cl)cc4c3OCOC4)nnc2-c2ccncc2)cc1
InChIInChI=1S/C22H16ClFN4O2S/c23-17-9-15-11-29-13-30-20(15)16(10-17)12-31-22-27-26-21(14-5-7-25-8-6-14)28(22)19-3-1-18(24)2-4-19/h1-10H,11-13H2
InChIKeyOBFCSVKLPFGUSP-UHFFFAOYSA-N
MW454.91 g/mol
LogP5.28
Rot. Bonds5

About 4-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine

4-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 27041931) has the molecular formula C22H16ClFN4O2S and a molecular weight of 454.91 g/mol. Its IUPAC name is 4-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID27041931
Molecular FormulaC22H16ClFN4O2S
Molecular Weight454.91 g/mol
Exact Mass454.07
IUPAC Name4-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
SMILESFc1ccc(-n2c(SCc3cc(Cl)cc4c3OCOC4)nnc2-c2ccncc2)cc1
InChIInChI=1S/C22H16ClFN4O2S/c23-17-9-15-11-29-13-30-20(15)16(10-17)12-31-22-27-26-21(14-5-7-25-8-6-14)28(22)19-3-1-18(24)2-4-19/h1-10H,11-13H2
InChIKeyOBFCSVKLPFGUSP-UHFFFAOYSA-N
XLogP5.28
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.91
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]pyridine
CID 30764684
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78763602
4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
CID 2943072
4-(4-chlorophenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2087843
4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine
CID 97237765
4-[4-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 3943421
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 7168878
3-benzyl-4-(4-chlorophenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 24521545
4-[4-(4-chlorophenyl)-5-[(2-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 112780241
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazole
CID 126090844
4-[4-(4-bromophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1418868
N-(3,5-dichlorophenyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16514088

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine (CID 27041931) is 4-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine is Fc1ccc(-n2c(SCc3cc(Cl)cc4c3OCOC4)nnc2-c2ccncc2)cc1.
What is the InChIKey of 4-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is OBFCSVKLPFGUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN4O2S/c23-17-9-15-11-29-13-30-20(15)16(10-17)12-31-22-27-26-21(14-5-7-25-8-6-14)28(22)19-3-1-18(24)2-4-19/h1-10H,11-13H2.
What are the key properties of 4-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine?
4-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 454.91 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 27041931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).