3-[1-(4-chlorophenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione

C12H14ClN3OS — CID 2818267

IUPAC3-[1-(4-chlorophenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C(C)Oc2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C12H14ClN3OS/c1-3-16-11(14-15-12(16)18)8(2)17-10-6-4-9(13)5-7-10/h4-8H,3H2,1-2H3,(H,15,18)
InChIKeyZSVKAUICNCCCPU-UHFFFAOYSA-N
MW283.78 g/mol
LogP3.75
Rot. Bonds4

About 3-[1-(4-chlorophenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione

3-[1-(4-chlorophenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 2818267) has the molecular formula C12H14ClN3OS and a molecular weight of 283.78 g/mol. Its IUPAC name is 3-[1-(4-chlorophenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[1-(4-chlorophenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID2818267
Molecular FormulaC12H14ClN3OS
Molecular Weight283.78 g/mol
Exact Mass283.05
IUPAC Name3-[1-(4-chlorophenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C(C)Oc2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C12H14ClN3OS/c1-3-16-11(14-15-12(16)18)8(2)17-10-6-4-9(13)5-7-10/h4-8H,3H2,1-2H3,(H,15,18)
InChIKeyZSVKAUICNCCCPU-UHFFFAOYSA-N
XLogP3.75
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Amino-5-((4-chlorophenoxy)methyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2546244
5-(4-chlorophenoxymethyl)-4-cyclohexyl-4H-1,2,4-triazole-3-thiol
CID 764372
4-methyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 772811
5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 3163487
4-allyl-5-[3-(2,4-dichlorophenoxy)propyl]-4H-1,2,4-triazole-3-thiol
CID 1614836
4-allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 756974
5-(4-chloro-2-methylphenoxymethyl)-4-cyclohexyl-4H-1,2,4-triazole-3-thiol
CID 2383099
4-(3-methylbutyl)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 3298745
4-benzyl-5-(4-chlorophenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 863272
3-[1-(4-chlorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 2818260
5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-4H-1,2,4-triazole-3-thiol
CID 3163486
4-allyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 720960

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[1-(4-chlorophenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione (CID 2818267) is 3-[1-(4-chlorophenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[1-(4-chlorophenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[1-(4-chlorophenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(C(C)Oc2ccc(Cl)cc2)n[nH]c1=S.
What is the InChIKey of 3-[1-(4-chlorophenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZSVKAUICNCCCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3OS/c1-3-16-11(14-15-12(16)18)8(2)17-10-6-4-9(13)5-7-10/h4-8H,3H2,1-2H3,(H,15,18).
What are the key properties of 3-[1-(4-chlorophenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
3-[1-(4-chlorophenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 283.78 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2818267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).