3-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione

C12H13Cl2N3OS2 — CID 2821491

IUPAC3-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(CSCCOc2ccc(Cl)cc2Cl)n[nH]c1=S
InChIInChI=1S/C12H13Cl2N3OS2/c1-17-11(15-16-12(17)19)7-20-5-4-18-10-3-2-8(13)6-9(10)14/h2-3,6H,4-5,7H2,1H3,(H,16,19)
InChIKeyTXTOAIAMMSWLDE-UHFFFAOYSA-N
MW350.30 g/mol
LogP4.10
Rot. Bonds6

About 3-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione

3-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 2821491) has the molecular formula C12H13Cl2N3OS2 and a molecular weight of 350.30 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID2821491
Molecular FormulaC12H13Cl2N3OS2
Molecular Weight350.30 g/mol
Exact Mass348.99
IUPAC Name3-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(CSCCOc2ccc(Cl)cc2Cl)n[nH]c1=S
InChIInChI=1S/C12H13Cl2N3OS2/c1-17-11(15-16-12(17)19)7-20-5-4-18-10-3-2-8(13)6-9(10)14/h2-3,6H,4-5,7H2,1H3,(H,16,19)
InChIKeyTXTOAIAMMSWLDE-UHFFFAOYSA-N
XLogP4.10
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-(2-phenoxyethylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 2821484
5-({[2-(2,4-Dichlorophenoxy)ethyl]thio}methyl)-1,3,4-oxadiazole-2-thiol
CID 2821506
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-Amino-5-((2,4-dichlorophenoxy)methyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 3037944
5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-4H-1,2,4-triazole-3-thiol
CID 3163486
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-amino-5-(1-(2,4-dichlorophenoxy)ethyl)-
CID 3087633
4-amino-3-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 1506559
5-[(2,5-dichlorophenoxy)methyl]-4-methyl-4H-1,2,4-triazole-3-thiol
CID 4986676
5-[(2-chlorophenoxy)methyl]-4-(propan-2-yl)-4H-1,2,4-triazole-3-thiol
CID 18283071
4-allyl-5-[1-(2,4-dichlorophenoxy)ethyl]-4H-1,2,4-triazole-3-thiol
CID 2818256
4-allyl-5-[(2,4-dichlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 916247

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 2821491) is 3-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(CSCCOc2ccc(Cl)cc2Cl)n[nH]c1=S.
What is the InChIKey of 3-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is TXTOAIAMMSWLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3OS2/c1-17-11(15-16-12(17)19)7-20-5-4-18-10-3-2-8(13)6-9(10)14/h2-3,6H,4-5,7H2,1H3,(H,16,19).
What are the key properties of 3-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 350.30 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2821491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).