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

C12H13Cl2N3OS — CID 3163486

IUPAC3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(CCCOc2ccc(Cl)cc2Cl)n[nH]c1=S
InChIInChI=1S/C12H13Cl2N3OS/c1-17-11(15-16-12(17)19)3-2-6-18-10-5-4-8(13)7-9(10)14/h4-5,7H,2-3,6H2,1H3,(H,16,19)
InChIKeyQIDAXTYIYSQLDS-UHFFFAOYSA-N
MW318.23 g/mol
LogP3.80
Rot. Bonds5

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

3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 3163486) has the molecular formula C12H13Cl2N3OS and a molecular weight of 318.23 g/mol. Its IUPAC name is 3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID3163486
Molecular FormulaC12H13Cl2N3OS
Molecular Weight318.23 g/mol
Exact Mass317.02
IUPAC Name3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(CCCOc2ccc(Cl)cc2Cl)n[nH]c1=S
InChIInChI=1S/C12H13Cl2N3OS/c1-17-11(15-16-12(17)19)3-2-6-18-10-5-4-8(13)7-9(10)14/h4-5,7H,2-3,6H2,1H3,(H,16,19)
InChIKeyQIDAXTYIYSQLDS-UHFFFAOYSA-N
XLogP3.80
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 3163486) is 3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(CCCOc2ccc(Cl)cc2Cl)n[nH]c1=S.
What is the InChIKey of 3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QIDAXTYIYSQLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3OS/c1-17-11(15-16-12(17)19)3-2-6-18-10-5-4-8(13)7-9(10)14/h4-5,7H,2-3,6H2,1H3,(H,16,19).
What are the key properties of 3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 318.23 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3163486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).