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

C22H23ClN4O3S — CID 19732088

IUPACN-(5-chloro-2-methoxyphenyl)-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1ccccc1OCC
InChIInChI=1S/C22H23ClN4O3S/c1-4-12-27-21(16-8-6-7-9-18(16)30-5-2)25-26-22(27)31-14-20(28)24-17-13-15(23)10-11-19(17)29-3/h4,6-11,13H,1,5,12,14H2,2-3H3,(H,24,28)
InChIKeyJMJCRFDZQLTLGG-UHFFFAOYSA-N
MW458.97 g/mol
LogP4.92
Rot. Bonds10

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

N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19732088) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19732088
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1ccccc1OCC
InChIInChI=1S/C22H23ClN4O3S/c1-4-12-27-21(16-8-6-7-9-18(16)30-5-2)25-26-22(27)31-14-20(28)24-17-13-15(23)10-11-19(17)29-3/h4,6-11,13H,1,5,12,14H2,2-3H3,(H,24,28)
InChIKeyJMJCRFDZQLTLGG-UHFFFAOYSA-N
XLogP4.92
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 ≤ 54.92
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-(5-chloro-2-methylphenyl)-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19732090
N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729925
N-(4-chloro-2-methylphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040770
N-(5-chloro-2-methoxyphenyl)-2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301113
2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 17301660
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 5178149
N-(2,6-dimethylphenyl)-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19732067
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 19213344
N-(5-chloro-2-methoxyphenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3920956
N-(2-chloro-5-nitrophenyl)-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19732089
2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 17271108
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19732016

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19732088) is N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1ccccc1OCC.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JMJCRFDZQLTLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-4-12-27-21(16-8-6-7-9-18(16)30-5-2)25-26-22(27)31-14-20(28)24-17-13-15(23)10-11-19(17)29-3/h4,6-11,13H,1,5,12,14H2,2-3H3,(H,24,28).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 458.97 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19732088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).