3-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione

C15H20BrN3OS — CID 53263664

IUPAC3-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(COc2cc(C)c(Br)cc2C(C)C)n[nH]c1=S
InChIInChI=1S/C15H20BrN3OS/c1-5-19-14(17-18-15(19)21)8-20-13-6-10(4)12(16)7-11(13)9(2)3/h6-7,9H,5,8H2,1-4H3,(H,18,21)
InChIKeyJFLXHCGQXLFKSN-UHFFFAOYSA-N
MW370.32 g/mol
LogP4.73
Rot. Bonds5

About 3-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione

3-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 53263664) has the molecular formula C15H20BrN3OS and a molecular weight of 370.32 g/mol. Its IUPAC name is 3-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID53263664
Molecular FormulaC15H20BrN3OS
Molecular Weight370.32 g/mol
Exact Mass369.05
IUPAC Name3-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(COc2cc(C)c(Br)cc2C(C)C)n[nH]c1=S
InChIInChI=1S/C15H20BrN3OS/c1-5-19-14(17-18-15(19)21)8-20-13-6-10(4)12(16)7-11(13)9(2)3/h6-7,9H,5,8H2,1-4H3,(H,18,21)
InChIKeyJFLXHCGQXLFKSN-UHFFFAOYSA-N
XLogP4.73
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

3-[(4-bromo-2-ethylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 53263767
3-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 53263673
4-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 789079
3-[(5-methyl-4-nitroso-2-propan-2-ylphenoxy)methyl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 10786154
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 56535832
4-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688418
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 17087492
4-bromo-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,5-dimethoxybenzamide
CID 56535930
4-ethyl-3-(2-methylbutyl)-1H-1,2,4-triazole-5-thione
CID 114875260
3-(propan-2-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 112602985
3-(naphthalen-1-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 101129475
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(4-ethoxyphenyl)acetamide
CID 3280740

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione (CID 53263664) is 3-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(COc2cc(C)c(Br)cc2C(C)C)n[nH]c1=S.
What is the InChIKey of 3-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JFLXHCGQXLFKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3OS/c1-5-19-14(17-18-15(19)21)8-20-13-6-10(4)12(16)7-11(13)9(2)3/h6-7,9H,5,8H2,1-4H3,(H,18,21).
What are the key properties of 3-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
3-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 370.32 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 53263664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).