3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole

C17H16FN3OS — CID 40566743

IUPAC3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole
SMILESCc1ccc(-c2nc(SCCOc3ccccc3F)n[nH]2)cc1
InChIInChI=1S/C17H16FN3OS/c1-12-6-8-13(9-7-12)16-19-17(21-20-16)23-11-10-22-15-5-3-2-4-14(15)18/h2-9H,10-11H2,1H3,(H,19,20,21)
InChIKeyLOAUWNBDOZTSDQ-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.09
Rot. Bonds6

About 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole

3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole (PubChem CID 40566743) has the molecular formula C17H16FN3OS and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole
PubChem CID40566743
Molecular FormulaC17H16FN3OS
Molecular Weight329.40 g/mol
Exact Mass329.10
IUPAC Name3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole
SMILESCc1ccc(-c2nc(SCCOc3ccccc3F)n[nH]2)cc1
InChIInChI=1S/C17H16FN3OS/c1-12-6-8-13(9-7-12)16-19-17(21-20-16)23-11-10-22-15-5-3-2-4-14(15)18/h2-9H,10-11H2,1H3,(H,19,20,21)
InChIKeyLOAUWNBDOZTSDQ-UHFFFAOYSA-N
XLogP4.09
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole
CID 7557018
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole
CID 7556320
5-(4-methylphenyl)-3-(3-phenoxypropylsulfanyl)-1H-1,2,4-triazole
CID 8951172
1-[2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
CID 41237321
5-(4-methoxyphenyl)-3-[2-(2-nitrophenoxy)ethylsulfanyl]-1H-1,2,4-triazole
CID 47057673
2-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine
CID 100516817
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896445
3-(3-phenoxypropylsulfanyl)-5-phenyl-1H-1,2,4-triazole
CID 8952543
3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896449
N-(2-ethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7818642
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 5030402
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole
CID 30682362

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole?
The IUPAC name of 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole (CID 40566743) is 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole is Cc1ccc(-c2nc(SCCOc3ccccc3F)n[nH]2)cc1.
What is the InChIKey of 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole?
The InChIKey is LOAUWNBDOZTSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3OS/c1-12-6-8-13(9-7-12)16-19-17(21-20-16)23-11-10-22-15-5-3-2-4-14(15)18/h2-9H,10-11H2,1H3,(H,19,20,21).
What are the key properties of 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole?
3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole has a molecular weight of 329.40 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 40566743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).