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

C13H16ClN3OS — CID 53263340

IUPAC3-[3-(4-chlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(CCCOc2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C13H16ClN3OS/c1-2-17-12(15-16-13(17)19)4-3-9-18-11-7-5-10(14)6-8-11/h5-8H,2-4,9H2,1H3,(H,16,19)
InChIKeyAZERLMLHOAGNAJ-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.63
Rot. Bonds6

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

3-[3-(4-chlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 53263340) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 3-[3-(4-chlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[3-(4-chlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID53263340
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name3-[3-(4-chlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(CCCOc2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C13H16ClN3OS/c1-2-17-12(15-16-13(17)19)4-3-9-18-11-7-5-10(14)6-8-11/h5-8H,2-4,9H2,1H3,(H,16,19)
InChIKeyAZERLMLHOAGNAJ-UHFFFAOYSA-N
XLogP3.63
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.63
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 3163487
4-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 789079
3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 2764242
4-(2-phenoxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 55017666
4-tert-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 115390574
2-[(4-chlorophenoxy)methyl]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide
CID 56576240
4-(2-methoxyethyl)-3-(2-phenoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391229
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 56578100
3-[(2-chlorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 115389548
3-[(4-chlorophenoxy)methyl]-4-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9465587
4-ethyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
CID 22938392
3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 17371650

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[3-(4-chlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione (CID 53263340) is 3-[3-(4-chlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[3-(4-chlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[3-(4-chlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(CCCOc2ccc(Cl)cc2)n[nH]c1=S.
What is the InChIKey of 3-[3-(4-chlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is AZERLMLHOAGNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-2-17-12(15-16-13(17)19)4-3-9-18-11-7-5-10(14)6-8-11/h5-8H,2-4,9H2,1H3,(H,16,19).
What are the key properties of 3-[3-(4-chlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
3-[3-(4-chlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 297.81 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 53263340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).