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

C22H23N5O5S — CID 6882855

IUPAC2-[2-[(E)-[[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCCn1c(SCC(=O)N/N=C/c2ccccc2OCC(=O)O)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C22H23N5O5S/c1-3-27-21(15-8-10-17(31-2)11-9-15)25-26-22(27)33-14-19(28)24-23-12-16-6-4-5-7-18(16)32-13-20(29)30/h4-12H,3,13-14H2,1-2H3,(H,24,28)(H,29,30)/b23-12+
InChIKeyNWEUIWXQYCJPKC-FSJBWODESA-N
MW469.52 g/mol
LogP2.68
Rot. Bonds11

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

2-[2-[(E)-[[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 6882855) has the molecular formula C22H23N5O5S and a molecular weight of 469.52 g/mol. Its IUPAC name is 2-[2-[(E)-[[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-[[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID6882855
Molecular FormulaC22H23N5O5S
Molecular Weight469.52 g/mol
Exact Mass469.14
IUPAC Name2-[2-[(E)-[[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCCn1c(SCC(=O)N/N=C/c2ccccc2OCC(=O)O)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C22H23N5O5S/c1-3-27-21(15-8-10-17(31-2)11-9-15)25-26-22(27)33-14-19(28)24-23-12-16-6-4-5-7-18(16)32-13-20(29)30/h4-12H,3,13-14H2,1-2H3,(H,24,28)(H,29,30)/b23-12+
InChIKeyNWEUIWXQYCJPKC-FSJBWODESA-N
XLogP2.68
TPSA127.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(E)-[[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 6882855) is 2-[2-[(E)-[[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(E)-[[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(E)-[[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid is CCn1c(SCC(=O)N/N=C/c2ccccc2OCC(=O)O)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 2-[2-[(E)-[[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is NWEUIWXQYCJPKC-FSJBWODESA-N. The full InChI is InChI=1S/C22H23N5O5S/c1-3-27-21(15-8-10-17(31-2)11-9-15)25-26-22(27)33-14-19(28)24-23-12-16-6-4-5-7-18(16)32-13-20(29)30/h4-12H,3,13-14H2,1-2H3,(H,24,28)(H,29,30)/b23-12+.
What are the key properties of 2-[2-[(E)-[[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2-[(E)-[[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 469.52 g/mol, XLogP of 2.68, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 6882855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).