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

C23H25N5O3S — CID 17263367

IUPAC2-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESC=CCn1c(COc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1ccccc1C(N)=O
InChIInChI=1S/C23H25N5O3S/c1-4-11-28-20(13-31-17-10-9-15(2)16(3)12-17)26-27-23(28)32-14-21(29)25-19-8-6-5-7-18(19)22(24)30/h4-10,12H,1,11,13-14H2,2-3H3,(H2,24,30)(H,25,29)
InChIKeyPEYKXGHOFTWXPX-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.49
Rot. Bonds10

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

2-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (PubChem CID 17263367) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 2-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
PubChem CID17263367
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name2-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESC=CCn1c(COc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1ccccc1C(N)=O
InChIInChI=1S/C23H25N5O3S/c1-4-11-28-20(13-31-17-10-9-15(2)16(3)12-17)26-27-23(28)32-14-21(29)25-19-8-6-5-7-18(19)22(24)30/h4-10,12H,1,11,13-14H2,2-3H3,(H2,24,30)(H,25,29)
InChIKeyPEYKXGHOFTWXPX-UHFFFAOYSA-N
XLogP3.49
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.49
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-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 17304631
ethyl 2-[[2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 19213077
2-[[5-[(3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 17304709
2-[[2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 19634300
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19213052
2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 21165822
2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 19213061
2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 21167147
N-(2-chlorophenyl)-2-[[5-[(3,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21165691
N-(2-ethoxyphenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17304492
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 19634378
2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 17254927

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The IUPAC name of 2-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (CID 17263367) is 2-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for 2-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for 2-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is C=CCn1c(COc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1ccccc1C(N)=O.
What is the InChIKey of 2-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The InChIKey is PEYKXGHOFTWXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-4-11-28-20(13-31-17-10-9-15(2)16(3)12-17)26-27-23(28)32-14-21(29)25-19-8-6-5-7-18(19)22(24)30/h4-10,12H,1,11,13-14H2,2-3H3,(H2,24,30)(H,25,29).
What are the key properties of 2-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
2-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide has a molecular weight of 451.55 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 17263367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).