3-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

C22H22N4O4S — CID 21378206

IUPAC3-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESC=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C22H22N4O4S/c1-3-11-26-19(13-30-18-10-5-4-7-15(18)2)24-25-22(26)31-14-20(27)23-17-9-6-8-16(12-17)21(28)29/h3-10,12H,1,11,13-14H2,2H3,(H,23,27)(H,28,29)
InChIKeyIBSQEOMPHDWUTC-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.78
Rot. Bonds10

About 3-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

3-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 21378206) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 3-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
PubChem CID21378206
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name3-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESC=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C22H22N4O4S/c1-3-11-26-19(13-30-18-10-5-4-7-15(18)2)24-25-22(26)31-14-20(27)23-17-9-6-8-16(12-17)21(28)29/h3-10,12H,1,11,13-14H2,2H3,(H,23,27)(H,28,29)
InChIKeyIBSQEOMPHDWUTC-UHFFFAOYSA-N
XLogP3.78
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 3-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2978110
2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 19213136
N-(3-acetylphenyl)-2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1163487
N-(4-chlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378165
N-(4-methyl-3-nitrophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5036267
methyl 3-[[2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3146101
N-(4-bromo-2,6-dimethylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378196
propan-2-yl 3-[[2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126353469
N-(2,3-dichlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378174
2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 3927438
3-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521845
3-[[2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521837

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (CID 21378206) is 3-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is C=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is IBSQEOMPHDWUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-3-11-26-19(13-30-18-10-5-4-7-15(18)2)24-25-22(26)31-14-20(27)23-17-9-6-8-16(12-17)21(28)29/h3-10,12H,1,11,13-14H2,2H3,(H,23,27)(H,28,29).
What are the key properties of 3-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
3-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 438.51 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 21378206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).