2-[[5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C17H20BrN3O3S — CID 53263675

IUPAC2-[[5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESC=CCn1c(COc2ccc(C(C)C)cc2Br)nnc1SCC(=O)O
InChIInChI=1S/C17H20BrN3O3S/c1-4-7-21-15(19-20-17(21)25-10-16(22)23)9-24-14-6-5-12(11(2)3)8-13(14)18/h4-6,8,11H,1,7,9-10H2,2-3H3,(H,22,23)
InChIKeyMVGVLDOVYDTHLY-UHFFFAOYSA-N
MW426.34 g/mol
LogP4.11
Rot. Bonds9

About 2-[[5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 53263675) has the molecular formula C17H20BrN3O3S and a molecular weight of 426.34 g/mol. Its IUPAC name is 2-[[5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID53263675
Molecular FormulaC17H20BrN3O3S
Molecular Weight426.34 g/mol
Exact Mass425.04
IUPAC Name2-[[5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESC=CCn1c(COc2ccc(C(C)C)cc2Br)nnc1SCC(=O)O
InChIInChI=1S/C17H20BrN3O3S/c1-4-7-21-15(19-20-17(21)25-10-16(22)23)9-24-14-6-5-12(11(2)3)8-13(14)18/h4-6,8,11H,1,7,9-10H2,2-3H3,(H,22,23)
InChIKeyMVGVLDOVYDTHLY-UHFFFAOYSA-N
XLogP4.11
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263696
3-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 53263673
2-[[5-[3-(4-propan-2-ylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263733
1-(4-bromophenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 126361205
1-(4-bromophenyl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 21379593
2-[[5-[(3-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 2989038
N-ethyl-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2499074
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 17305492
N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126366909
2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 17304950
N-(4-bromo-2-methylphenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126355325
2-[[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 19213381

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 53263675) is 2-[[5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is C=CCn1c(COc2ccc(C(C)C)cc2Br)nnc1SCC(=O)O.
What is the InChIKey of 2-[[5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is MVGVLDOVYDTHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O3S/c1-4-7-21-15(19-20-17(21)25-10-16(22)23)9-24-14-6-5-12(11(2)3)8-13(14)18/h4-6,8,11H,1,7,9-10H2,2-3H3,(H,22,23).
What are the key properties of 2-[[5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 426.34 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 53263675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).