3-[3-(2-bromo-4-chloro-3,5-dimethylphenoxy)propyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

C16H19BrClN3OS — CID 53263685

IUPAC3-[3-(2-bromo-4-chloro-3,5-dimethylphenoxy)propyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(CCCOc2cc(C)c(Cl)c(C)c2Br)n[nH]c1=S
InChIInChI=1S/C16H19BrClN3OS/c1-4-7-21-13(19-20-16(21)23)6-5-8-22-12-9-10(2)15(18)11(3)14(12)17/h4,9H,1,5-8H2,2-3H3,(H,20,23)
InChIKeyKBWLPMLECGFHOC-UHFFFAOYSA-N
MW416.77 g/mol
LogP5.17
Rot. Bonds7

About 3-[3-(2-bromo-4-chloro-3,5-dimethylphenoxy)propyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

3-[3-(2-bromo-4-chloro-3,5-dimethylphenoxy)propyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 53263685) has the molecular formula C16H19BrClN3OS and a molecular weight of 416.77 g/mol. Its IUPAC name is 3-[3-(2-bromo-4-chloro-3,5-dimethylphenoxy)propyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[3-(2-bromo-4-chloro-3,5-dimethylphenoxy)propyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID53263685
Molecular FormulaC16H19BrClN3OS
Molecular Weight416.77 g/mol
Exact Mass415.01
IUPAC Name3-[3-(2-bromo-4-chloro-3,5-dimethylphenoxy)propyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(CCCOc2cc(C)c(Cl)c(C)c2Br)n[nH]c1=S
InChIInChI=1S/C16H19BrClN3OS/c1-4-7-21-13(19-20-16(21)23)6-5-8-22-12-9-10(2)15(18)11(3)14(12)17/h4,9H,1,5-8H2,2-3H3,(H,20,23)
InChIKeyKBWLPMLECGFHOC-UHFFFAOYSA-N
XLogP5.17
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.77
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-(2-bromo-4-chloro-3,5-dimethylphenoxy)propyl]-4-prop-2-enyl-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-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 17087492
DISODIUM 4-ALLYL-5-[4-(4-ALLYL-5-SULFIDO-4H-1,2,4-TRIAZOL-3-YL)BUTYL]-4H-1,2,4-TRIAZOL-3-YLSULFIDE
CID 126957358
3-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 3163487
3-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 956147
2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-prop-2-enylacetamide
CID 19201327
3-[2-[(4-methoxy-3-methylphenyl)methylsulfanyl]ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 2981778
3-[(3-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 972509
3-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 53263673
3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 17371650
3-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 1092834
3-[(6-bromonaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 17376806
3-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 1092866

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-bromo-4-chloro-3,5-dimethylphenoxy)propyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[3-(2-bromo-4-chloro-3,5-dimethylphenoxy)propyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 53263685) is 3-[3-(2-bromo-4-chloro-3,5-dimethylphenoxy)propyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[3-(2-bromo-4-chloro-3,5-dimethylphenoxy)propyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[3-(2-bromo-4-chloro-3,5-dimethylphenoxy)propyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(CCCOc2cc(C)c(Cl)c(C)c2Br)n[nH]c1=S.
What is the InChIKey of 3-[3-(2-bromo-4-chloro-3,5-dimethylphenoxy)propyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is KBWLPMLECGFHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClN3OS/c1-4-7-21-13(19-20-16(21)23)6-5-8-22-12-9-10(2)15(18)11(3)14(12)17/h4,9H,1,5-8H2,2-3H3,(H,20,23).
What are the key properties of 3-[3-(2-bromo-4-chloro-3,5-dimethylphenoxy)propyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-[3-(2-bromo-4-chloro-3,5-dimethylphenoxy)propyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 416.77 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-bromo-4-chloro-3,5-dimethylphenoxy)propyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 53263685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).