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

C17H16ClN3O2S — CID 7896445

IUPAC3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
SMILESCOc1ccc(-c2nc(SCCOc3ccc(Cl)cc3)n[nH]2)cc1
InChIInChI=1S/C17H16ClN3O2S/c1-22-14-6-2-12(3-7-14)16-19-17(21-20-16)24-11-10-23-15-8-4-13(18)5-9-15/h2-9H,10-11H2,1H3,(H,19,20,21)
InChIKeyKOBDUJMDFWURNM-UHFFFAOYSA-N
MW361.85 g/mol
LogP4.30
Rot. Bonds7

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

3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole (PubChem CID 7896445) has the molecular formula C17H16ClN3O2S and a molecular weight of 361.85 g/mol. Its IUPAC name is 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
PubChem CID7896445
Molecular FormulaC17H16ClN3O2S
Molecular Weight361.85 g/mol
Exact Mass361.07
IUPAC Name3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
SMILESCOc1ccc(-c2nc(SCCOc3ccc(Cl)cc3)n[nH]2)cc1
InChIInChI=1S/C17H16ClN3O2S/c1-22-14-6-2-12(3-7-14)16-19-17(21-20-16)24-11-10-23-15-8-4-13(18)5-9-15/h2-9H,10-11H2,1H3,(H,19,20,21)
InChIKeyKOBDUJMDFWURNM-UHFFFAOYSA-N
XLogP4.30
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896449
5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole
CID 7557018
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 4026430
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole
CID 7556320
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole
CID 29380524
3-ethylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896768
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole
CID 16544377
5-(4-methoxyphenyl)-3-[2-(2-nitrophenoxy)ethylsulfanyl]-1H-1,2,4-triazole
CID 47057673
5-(4-methylphenyl)-3-(3-phenoxypropylsulfanyl)-1H-1,2,4-triazole
CID 8951172
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 877303
3-(3-phenoxypropylsulfanyl)-5-phenyl-1H-1,2,4-triazole
CID 8952543
2-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 136685686

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole?
The IUPAC name of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole (CID 7896445) is 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole is COc1ccc(-c2nc(SCCOc3ccc(Cl)cc3)n[nH]2)cc1.
What is the InChIKey of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole?
The InChIKey is KOBDUJMDFWURNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2S/c1-22-14-6-2-12(3-7-14)16-19-17(21-20-16)24-11-10-23-15-8-4-13(18)5-9-15/h2-9H,10-11H2,1H3,(H,19,20,21).
What are the key properties of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole?
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole has a molecular weight of 361.85 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 7896445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).