2-[2-[(E)-[[2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid

C23H22BrN5O4S — CID 6879154

IUPAC2-[2-[(E)-[[2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESC=C(C)Cn1c(SCC(=O)N/N=C/c2ccccc2OCC(=O)O)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C23H22BrN5O4S/c1-15(2)12-29-22(16-7-9-18(24)10-8-16)27-28-23(29)34-14-20(30)26-25-11-17-5-3-4-6-19(17)33-13-21(31)32/h3-11H,1,12-14H2,2H3,(H,26,30)(H,31,32)/b25-11+
InChIKeyYYANKMOIHCSMMB-OPEKNORGSA-N
MW544.43 g/mol
LogP3.99
Rot. Bonds11

About 2-[2-[(E)-[[2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[2-[(E)-[[2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 6879154) has the molecular formula C23H22BrN5O4S and a molecular weight of 544.43 g/mol. Its IUPAC name is 2-[2-[(E)-[[2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-[[2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID6879154
Molecular FormulaC23H22BrN5O4S
Molecular Weight544.43 g/mol
Exact Mass543.06
IUPAC Name2-[2-[(E)-[[2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESC=C(C)Cn1c(SCC(=O)N/N=C/c2ccccc2OCC(=O)O)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C23H22BrN5O4S/c1-15(2)12-29-22(16-7-9-18(24)10-8-16)27-28-23(29)34-14-20(30)26-25-11-17-5-3-4-6-19(17)33-13-21(31)32/h3-11H,1,12-14H2,2H3,(H,26,30)(H,31,32)/b25-11+
InChIKeyYYANKMOIHCSMMB-OPEKNORGSA-N
XLogP3.99
TPSA118.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.43
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[[2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(E)-[[2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 6879154) is 2-[2-[(E)-[[2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(E)-[[2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(E)-[[2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid is C=C(C)Cn1c(SCC(=O)N/N=C/c2ccccc2OCC(=O)O)nnc1-c1ccc(Br)cc1.
What is the InChIKey of 2-[2-[(E)-[[2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is YYANKMOIHCSMMB-OPEKNORGSA-N. The full InChI is InChI=1S/C23H22BrN5O4S/c1-15(2)12-29-22(16-7-9-18(24)10-8-16)27-28-23(29)34-14-20(30)26-25-11-17-5-3-4-6-19(17)33-13-21(31)32/h3-11H,1,12-14H2,2H3,(H,26,30)(H,31,32)/b25-11+.
What are the key properties of 2-[2-[(E)-[[2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2-[(E)-[[2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 544.43 g/mol, XLogP of 3.99, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[[2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 6879154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).