2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide

C23H24ClN5O3S — CID 17305797

IUPAC2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESC=CCn1c(SCC(=O)Nc2ccccc2C(N)=O)nnc1C(C)Oc1cc(C)ccc1Cl
InChIInChI=1S/C23H24ClN5O3S/c1-4-11-29-22(15(3)32-19-12-14(2)9-10-17(19)24)27-28-23(29)33-13-20(30)26-18-8-6-5-7-16(18)21(25)31/h4-10,12,15H,1,11,13H2,2-3H3,(H2,25,31)(H,26,30)
InChIKeyYZEYOPOWMYYGBG-UHFFFAOYSA-N
MW486.00 g/mol
LogP4.40
Rot. Bonds10

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

2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (PubChem CID 17305797) has the molecular formula C23H24ClN5O3S and a molecular weight of 486.00 g/mol. Its IUPAC name is 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
PubChem CID17305797
Molecular FormulaC23H24ClN5O3S
Molecular Weight486.00 g/mol
Exact Mass485.13
IUPAC Name2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESC=CCn1c(SCC(=O)Nc2ccccc2C(N)=O)nnc1C(C)Oc1cc(C)ccc1Cl
InChIInChI=1S/C23H24ClN5O3S/c1-4-11-29-22(15(3)32-19-12-14(2)9-10-17(19)24)27-28-23(29)33-13-20(30)26-18-8-6-5-7-16(18)21(25)31/h4-10,12,15H,1,11,13H2,2-3H3,(H2,25,31)(H,26,30)
InChIKeyYZEYOPOWMYYGBG-UHFFFAOYSA-N
XLogP4.40
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.00
LogP ≤ 54.40
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

N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19635364
2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 19641688
2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19635390
2-[[2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 17269203
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19643872
dimethyl 5-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 19635376
N-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19638472
2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 19638447
2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 19635370
2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 19638790
N-(2,4-dimethylphenyl)-2-[[5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19636035
N-(2,5-dimethylphenyl)-2-[[5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19636036

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The IUPAC name of 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (CID 17305797) is 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is C=CCn1c(SCC(=O)Nc2ccccc2C(N)=O)nnc1C(C)Oc1cc(C)ccc1Cl.
What is the InChIKey of 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The InChIKey is YZEYOPOWMYYGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3S/c1-4-11-29-22(15(3)32-19-12-14(2)9-10-17(19)24)27-28-23(29)33-13-20(30)26-18-8-6-5-7-16(18)21(25)31/h4-10,12,15H,1,11,13H2,2-3H3,(H2,25,31)(H,26,30).
What are the key properties of 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide has a molecular weight of 486.00 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 17305797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).