3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole

C16H16ClN3OS2 — CID 2077586

IUPAC3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCCn1c(SCCOc2ccc(Cl)cc2)nnc1-c1cccs1
InChIInChI=1S/C16H16ClN3OS2/c1-2-20-15(14-4-3-10-22-14)18-19-16(20)23-11-9-21-13-7-5-12(17)6-8-13/h3-8,10H,2,9,11H2,1H3
InChIKeyMIMVYAYAKVFXDV-UHFFFAOYSA-N
MW365.91 g/mol
LogP4.85
Rot. Bonds7

About 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole

3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 2077586) has the molecular formula C16H16ClN3OS2 and a molecular weight of 365.91 g/mol. Its IUPAC name is 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole
PubChem CID2077586
Molecular FormulaC16H16ClN3OS2
Molecular Weight365.91 g/mol
Exact Mass365.04
IUPAC Name3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCCn1c(SCCOc2ccc(Cl)cc2)nnc1-c1cccs1
InChIInChI=1S/C16H16ClN3OS2/c1-2-20-15(14-4-3-10-22-14)18-19-16(20)23-11-9-21-13-7-5-12(17)6-8-13/h3-8,10H,2,9,11H2,1H3
InChIKeyMIMVYAYAKVFXDV-UHFFFAOYSA-N
XLogP4.85
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-{[2-(2-chlorophenoxy)ethyl]sulfanyl}-4-methyl-5-(2-thienyl)-4H-1,2,4-triazole
CID 1781514
4-methylphenyl 2-{[4-methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethyl ether
CID 1781525
3-{[2-(4-chloro-3-methylphenoxy)ethyl]thio}-4-methyl-5-(2-thienyl)-4H-1,2,4-triazole
CID 2201485
4-Benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-thienyl)-1,2,4-triazole
CID 11383828
4-Benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-thienyl)-1,2,4-triazole
CID 44446040
3-[3-[(2,4-Dichlorophenyl)methoxy]thiophen-2-yl]-4-methyl-5-methylsulfanyl-1,2,4-triazole
CID 1482503
3-(2,3-Dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-ethyl-5-thiophen-2-yl-1,2,4-triazole
CID 4784745
3-(3-Chloro-4-methylthiophen-2-yl)-4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
CID 57475335
3-(3-Chloro-4-methylthiophen-2-yl)-4-ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
CID 57509225
3-(5-Chlorothiophen-2-yl)-4-ethyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
CID 57509230
3-(5-Chlorothiophen-2-yl)-4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
CID 57509231
5-[5-[2-(4-Chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]thiophene-2-carbonitrile
CID 58243622

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole (CID 2077586) is 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole is CCn1c(SCCOc2ccc(Cl)cc2)nnc1-c1cccs1.
What is the InChIKey of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is MIMVYAYAKVFXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3OS2/c1-2-20-15(14-4-3-10-22-14)18-19-16(20)23-11-9-21-13-7-5-12(17)6-8-13/h3-8,10H,2,9,11H2,1H3.
What are the key properties of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole?
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 365.91 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 2077586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).