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

C15H18BrN3OS — CID 53263673

IUPAC3-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(COc2ccc(C(C)C)cc2Br)n[nH]c1=S
InChIInChI=1S/C15H18BrN3OS/c1-4-7-19-14(17-18-15(19)21)9-20-13-6-5-11(10(2)3)8-12(13)16/h4-6,8,10H,1,7,9H2,2-3H3,(H,18,21)
InChIKeyQMZDTVLRIOSYST-UHFFFAOYSA-N
MW368.30 g/mol
LogP4.59
Rot. Bonds6

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

3-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 53263673) has the molecular formula C15H18BrN3OS and a molecular weight of 368.30 g/mol. Its IUPAC name is 3-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID53263673
Molecular FormulaC15H18BrN3OS
Molecular Weight368.30 g/mol
Exact Mass367.04
IUPAC Name3-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(COc2ccc(C(C)C)cc2Br)n[nH]c1=S
InChIInChI=1S/C15H18BrN3OS/c1-4-7-19-14(17-18-15(19)21)9-20-13-6-5-11(10(2)3)8-12(13)16/h4-6,8,10H,1,7,9H2,2-3H3,(H,18,21)
InChIKeyQMZDTVLRIOSYST-UHFFFAOYSA-N
XLogP4.59
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263675
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
3-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 956147
3-[(3-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 972509
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 17087492
3-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 53263664
4-prop-2-enyl-3-[[3-(trifluoromethyl)phenoxy]methyl]-1H-1,2,4-triazole-5-thione
CID 17060388
3-[(4-bromo-2-ethylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 53263767
3-[(1R)-1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 26871070
3-[3-(2-bromo-4-chloro-3,5-dimethylphenoxy)propyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 53263685

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 53263673) is 3-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(COc2ccc(C(C)C)cc2Br)n[nH]c1=S.
What is the InChIKey of 3-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QMZDTVLRIOSYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3OS/c1-4-7-19-14(17-18-15(19)21)9-20-13-6-5-11(10(2)3)8-12(13)16/h4-6,8,10H,1,7,9H2,2-3H3,(H,18,21).
What are the key properties of 3-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 368.30 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 53263673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).