2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide

C22H23ClN4O3S — CID 21164173

IUPAC2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESC=CCn1c(COc2cc(C)ccc2Cl)nnc1SCC(=O)Nc1ccccc1OC
InChIInChI=1S/C22H23ClN4O3S/c1-4-11-27-20(13-30-19-12-15(2)9-10-16(19)23)25-26-22(27)31-14-21(28)24-17-7-5-6-8-18(17)29-3/h4-10,12H,1,11,13-14H2,2-3H3,(H,24,28)
InChIKeyZVDWLICSQKIGSI-UHFFFAOYSA-N
MW458.97 g/mol
LogP4.74
Rot. Bonds10

About 2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide

2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 21164173) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is 2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
PubChem CID21164173
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC Name2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESC=CCn1c(COc2cc(C)ccc2Cl)nnc1SCC(=O)Nc1ccccc1OC
InChIInChI=1S/C22H23ClN4O3S/c1-4-11-27-20(13-30-19-12-15(2)9-10-16(19)23)25-26-22(27)31-14-21(28)24-17-7-5-6-8-18(17)29-3/h4-10,12H,1,11,13-14H2,2-3H3,(H,24,28)
InChIKeyZVDWLICSQKIGSI-UHFFFAOYSA-N
XLogP4.74
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126361188
N-(2-chlorophenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126369965
2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 126363043
2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 17264026
2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 19213164
2-[[5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 4545914
N-(2-chlorophenyl)-2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
CID 2978022
2-[[2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 21167147
2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 3600835
2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 17304935
ethyl 4-chloro-3-[[2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4040818
2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 21167127

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (CID 21164173) is 2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is C=CCn1c(COc2cc(C)ccc2Cl)nnc1SCC(=O)Nc1ccccc1OC.
What is the InChIKey of 2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is ZVDWLICSQKIGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-4-11-27-20(13-30-19-12-15(2)9-10-16(19)23)25-26-22(27)31-14-21(28)24-17-7-5-6-8-18(17)29-3/h4-10,12H,1,11,13-14H2,2-3H3,(H,24,28).
What are the key properties of 2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 458.97 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 21164173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).