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

C17H22BrN3O3S — CID 53263696

IUPAC2-[[5-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)c1ccc(OCCCc2nnc(SCC(=O)O)n2C)c(Br)c1
InChIInChI=1S/C17H22BrN3O3S/c1-11(2)12-6-7-14(13(18)9-12)24-8-4-5-15-19-20-17(21(15)3)25-10-16(22)23/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,22,23)
InChIKeyWULPFWAQDUIGCC-UHFFFAOYSA-N
MW428.35 g/mol
LogP3.89
Rot. Bonds9

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

2-[[5-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 53263696) has the molecular formula C17H22BrN3O3S and a molecular weight of 428.35 g/mol. Its IUPAC name is 2-[[5-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID53263696
Molecular FormulaC17H22BrN3O3S
Molecular Weight428.35 g/mol
Exact Mass427.06
IUPAC Name2-[[5-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)c1ccc(OCCCc2nnc(SCC(=O)O)n2C)c(Br)c1
InChIInChI=1S/C17H22BrN3O3S/c1-11(2)12-6-7-14(13(18)9-12)24-8-4-5-15-19-20-17(21(15)3)25-10-16(22)23/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,22,23)
InChIKeyWULPFWAQDUIGCC-UHFFFAOYSA-N
XLogP3.89
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.35
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[5-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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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
2-[[5-[3-(4-ethylphenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263357
2-[[5-(4-hydroxybutyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392944
2-[[5-[3-(4-propan-2-ylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263733
N-(3-bromophenyl)-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5184891
N-cyclopropyl-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17383736
2-(2-bromo-4-propan-2-ylphenoxy)acetamide
CID 894118
4-(2-bromo-4-propan-2-ylphenoxy)-N-butan-2-ylbutanamide
CID 19206333
phenyl 4-(2-bromo-4-propan-2-ylphenoxy)butanoate
CID 19206375
3-[(4-chlorophenyl)methylsulfanyl]-5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazole
CID 4286182
2-[[5-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300836
3-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]pyridine
CID 642852

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 53263696) is 2-[[5-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)c1ccc(OCCCc2nnc(SCC(=O)O)n2C)c(Br)c1.
What is the InChIKey of 2-[[5-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is WULPFWAQDUIGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O3S/c1-11(2)12-6-7-14(13(18)9-12)24-8-4-5-15-19-20-17(21(15)3)25-10-16(22)23/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,22,23).
What are the key properties of 2-[[5-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 428.35 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 53263696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).