3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole

C16H13ClFN3OS — CID 30682362

IUPAC3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole
SMILESFc1ccccc1-c1nc(SCCOc2cccc(Cl)c2)n[nH]1
InChIInChI=1S/C16H13ClFN3OS/c17-11-4-3-5-12(10-11)22-8-9-23-16-19-15(20-21-16)13-6-1-2-7-14(13)18/h1-7,10H,8-9H2,(H,19,20,21)
InChIKeyHCBRUNWDAKXBHZ-UHFFFAOYSA-N
MW349.82 g/mol
LogP4.44
Rot. Bonds6

About 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole

3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole (PubChem CID 30682362) has the molecular formula C16H13ClFN3OS and a molecular weight of 349.82 g/mol. Its IUPAC name is 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole
PubChem CID30682362
Molecular FormulaC16H13ClFN3OS
Molecular Weight349.82 g/mol
Exact Mass349.05
IUPAC Name3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole
SMILESFc1ccccc1-c1nc(SCCOc2cccc(Cl)c2)n[nH]1
InChIInChI=1S/C16H13ClFN3OS/c17-11-4-3-5-12(10-11)22-8-9-23-16-19-15(20-21-16)13-6-1-2-7-14(13)18/h1-7,10H,8-9H2,(H,19,20,21)
InChIKeyHCBRUNWDAKXBHZ-UHFFFAOYSA-N
XLogP4.44
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 54.44
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

3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole
CID 16544377
1-[2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
CID 41237321
5-(5-chloro-2-methoxyphenyl)-3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazole
CID 112786227
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole
CID 7556320
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896445
5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole
CID 7557018
3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 40566743
3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896449
2-[2-(3-chlorophenoxy)ethylsulfanyl]-1H-benzimidazole
CID 16539500
methyl 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7770670
3-(3-phenoxypropylsulfanyl)-5-phenyl-1H-1,2,4-triazole
CID 8952543
N-[(4-chlorophenyl)methyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7398774

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole?
The IUPAC name of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole (CID 30682362) is 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole is Fc1ccccc1-c1nc(SCCOc2cccc(Cl)c2)n[nH]1.
What is the InChIKey of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole?
The InChIKey is HCBRUNWDAKXBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3OS/c17-11-4-3-5-12(10-11)22-8-9-23-16-19-15(20-21-16)13-6-1-2-7-14(13)18/h1-7,10H,8-9H2,(H,19,20,21).
What are the key properties of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole?
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole has a molecular weight of 349.82 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 30682362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).