2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide

C21H19Cl2N5O3S — CID 21167147

IUPAC2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESC=CCn1c(COc2cc(Cl)ccc2Cl)nnc1SCC(=O)Nc1ccccc1C(N)=O
InChIInChI=1S/C21H19Cl2N5O3S/c1-2-9-28-18(11-31-17-10-13(22)7-8-15(17)23)26-27-21(28)32-12-19(29)25-16-6-4-3-5-14(16)20(24)30/h2-8,10H,1,9,11-12H2,(H2,24,30)(H,25,29)
InChIKeyLWUKYNRGUIMKFL-UHFFFAOYSA-N
MW492.39 g/mol
LogP4.18
Rot. Bonds10

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

2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (PubChem CID 21167147) has the molecular formula C21H19Cl2N5O3S and a molecular weight of 492.39 g/mol. Its IUPAC name is 2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
PubChem CID21167147
Molecular FormulaC21H19Cl2N5O3S
Molecular Weight492.39 g/mol
Exact Mass491.06
IUPAC Name2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESC=CCn1c(COc2cc(Cl)ccc2Cl)nnc1SCC(=O)Nc1ccccc1C(N)=O
InChIInChI=1S/C21H19Cl2N5O3S/c1-2-9-28-18(11-31-17-10-13(22)7-8-15(17)23)26-27-21(28)32-12-19(29)25-16-6-4-3-5-14(16)20(24)30/h2-8,10H,1,9,11-12H2,(H2,24,30)(H,25,29)
InChIKeyLWUKYNRGUIMKFL-UHFFFAOYSA-N
XLogP4.18
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.39
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 17304935
2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 17304943
2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 21167127
dimethyl 2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 21167148
2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 21164173
2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 17304950
2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 5160675
2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 3927438
2-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 19633201
2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 21167139
2-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 17263367
methyl 2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 17304934

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The IUPAC name of 2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (CID 21167147) is 2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for 2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for 2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is C=CCn1c(COc2cc(Cl)ccc2Cl)nnc1SCC(=O)Nc1ccccc1C(N)=O.
What is the InChIKey of 2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The InChIKey is LWUKYNRGUIMKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O3S/c1-2-9-28-18(11-31-17-10-13(22)7-8-15(17)23)26-27-21(28)32-12-19(29)25-16-6-4-3-5-14(16)20(24)30/h2-8,10H,1,9,11-12H2,(H2,24,30)(H,25,29).
What are the key properties of 2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide has a molecular weight of 492.39 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 21167147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).