2-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide

C22H24ClN5O4S — CID 2219997

IUPAC2-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
SMILESCCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C22H24ClN5O4S/c1-4-28-19(12-20(29)24-15-6-8-16(31-2)9-7-15)26-27-22(28)33-13-21(30)25-17-11-14(23)5-10-18(17)32-3/h5-11H,4,12-13H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyWVNYIARJGNCUGG-UHFFFAOYSA-N
MW489.99 g/mol
LogP3.88
Rot. Bonds10

About 2-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide

2-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 2219997) has the molecular formula C22H24ClN5O4S and a molecular weight of 489.99 g/mol. Its IUPAC name is 2-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID2219997
Molecular FormulaC22H24ClN5O4S
Molecular Weight489.99 g/mol
Exact Mass489.12
IUPAC Name2-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
SMILESCCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C22H24ClN5O4S/c1-4-28-19(12-20(29)24-15-6-8-16(31-2)9-7-15)26-27-22(28)33-13-21(30)25-17-11-14(23)5-10-18(17)32-3/h5-11H,4,12-13H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyWVNYIARJGNCUGG-UHFFFAOYSA-N
XLogP3.88
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.99
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 3933459
N-(4-chlorophenyl)-2-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide
CID 3921718
2-[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 3366607
N-(5-chloro-2-methoxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301751
2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 5039412
N-(4-chlorophenyl)-2-[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide
CID 4552929
N-(4-ethoxyphenyl)-2-[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 4540865
2-[4-ethyl-5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 3885308
2-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 126347824
2-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 5039423
2-[[5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 21167016
2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide
CID 2975137

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide (CID 2219997) is 2-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide is CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC.
What is the InChIKey of 2-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is WVNYIARJGNCUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O4S/c1-4-28-19(12-20(29)24-15-6-8-16(31-2)9-7-15)26-27-22(28)33-13-21(30)25-17-11-14(23)5-10-18(17)32-3/h5-11H,4,12-13H2,1-3H3,(H,24,29)(H,25,30).
What are the key properties of 2-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide?
2-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 489.99 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 2219997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).