2-[2-tert-butyl-6-(2,4-dichlorophenoxy)hexyl]-1H-1,2,4-triazole-3-thione

C18H25Cl2N3OS — CID 67285067

IUPAC2-[2-tert-butyl-6-(2,4-dichlorophenoxy)hexyl]-1H-1,2,4-triazole-3-thione
SMILESCC(C)(C)C(CCCCOc1ccc(Cl)cc1Cl)Cn1[nH]cnc1=S
InChIInChI=1S/C18H25Cl2N3OS/c1-18(2,3)13(11-23-17(25)21-12-22-23)6-4-5-9-24-16-8-7-14(19)10-15(16)20/h7-8,10,12-13H,4-6,9,11H2,1-3H3,(H,21,22,25)
InChIKeyHLMBMAPZHMCIML-UHFFFAOYSA-N
MW402.39 g/mol
LogP6.16
Rot. Bonds8

About 2-[2-tert-butyl-6-(2,4-dichlorophenoxy)hexyl]-1H-1,2,4-triazole-3-thione

2-[2-tert-butyl-6-(2,4-dichlorophenoxy)hexyl]-1H-1,2,4-triazole-3-thione (PubChem CID 67285067) has the molecular formula C18H25Cl2N3OS and a molecular weight of 402.39 g/mol. Its IUPAC name is 2-[2-tert-butyl-6-(2,4-dichlorophenoxy)hexyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[2-tert-butyl-6-(2,4-dichlorophenoxy)hexyl]-1H-1,2,4-triazole-3-thione
PubChem CID67285067
Molecular FormulaC18H25Cl2N3OS
Molecular Weight402.39 g/mol
Exact Mass401.11
IUPAC Name2-[2-tert-butyl-6-(2,4-dichlorophenoxy)hexyl]-1H-1,2,4-triazole-3-thione
SMILESCC(C)(C)C(CCCCOc1ccc(Cl)cc1Cl)Cn1[nH]cnc1=S
InChIInChI=1S/C18H25Cl2N3OS/c1-18(2,3)13(11-23-17(25)21-12-22-23)6-4-5-9-24-16-8-7-14(19)10-15(16)20/h7-8,10,12-13H,4-6,9,11H2,1-3H3,(H,21,22,25)
InChIKeyHLMBMAPZHMCIML-UHFFFAOYSA-N
XLogP6.16
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.39
LogP ≤ 56.16
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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Related Compounds

3-(2,4-dichlorophenoxy)-N,N-dimethylpropan-1-amine
CID 5262075
6-(2,4-dichlorophenoxy)hexan-1-amine
CID 21467390
3-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 3163487
4-(2,4-dichlorophenoxy)-N,2-dimethylbutan-2-amine
CID 94693280
4-(2,4-dichlorophenoxy)-2,2-dimethylbutanethioamide
CID 65249358
2-[(2S,4S,5S)-1-(2,4-dichlorophenyl)-5-hydroxy-2,6,6-trimethylheptan-4-yl]-1H-1,2,4-triazole-3-thione
CID 87139878
N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylbutan-2-amine
CID 60690280
4-(2,4-dichlorophenoxy)-N-propan-2-ylidenebutanehydrazonate
CID 4564748
2,4-dichloro-1-oct-7-ynoxybenzene
CID 126538407
2,4-dichloro-1-[3-(4-methoxyphenoxy)propoxy]benzene
CID 2252113
butyl-[5-(2,4-dichlorophenoxy)pentyl]azanium
CID 2247783
tris[2-(2,4-dichlorophenoxy)ethyl]azanium
CID 2317161

Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-6-(2,4-dichlorophenoxy)hexyl]-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[2-tert-butyl-6-(2,4-dichlorophenoxy)hexyl]-1H-1,2,4-triazole-3-thione (CID 67285067) is 2-[2-tert-butyl-6-(2,4-dichlorophenoxy)hexyl]-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[2-tert-butyl-6-(2,4-dichlorophenoxy)hexyl]-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[2-tert-butyl-6-(2,4-dichlorophenoxy)hexyl]-1H-1,2,4-triazole-3-thione is CC(C)(C)C(CCCCOc1ccc(Cl)cc1Cl)Cn1[nH]cnc1=S.
What is the InChIKey of 2-[2-tert-butyl-6-(2,4-dichlorophenoxy)hexyl]-1H-1,2,4-triazole-3-thione?
The InChIKey is HLMBMAPZHMCIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Cl2N3OS/c1-18(2,3)13(11-23-17(25)21-12-22-23)6-4-5-9-24-16-8-7-14(19)10-15(16)20/h7-8,10,12-13H,4-6,9,11H2,1-3H3,(H,21,22,25).
What are the key properties of 2-[2-tert-butyl-6-(2,4-dichlorophenoxy)hexyl]-1H-1,2,4-triazole-3-thione?
2-[2-tert-butyl-6-(2,4-dichlorophenoxy)hexyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 402.39 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-6-(2,4-dichlorophenoxy)hexyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 67285067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).