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

C21H22ClN5O3S — CID 3164743

IUPAC2-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2cc(Cl)ccc2C)n1C
InChIInChI=1S/C21H22ClN5O3S/c1-13-8-9-14(22)10-16(13)24-20(29)12-31-21-26-25-18(27(21)2)11-19(28)23-15-6-4-5-7-17(15)30-3/h4-10H,11-12H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyABFOHGOFKZYIGU-UHFFFAOYSA-N
MW459.96 g/mol
LogP3.70
Rot. Bonds8

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

2-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 3164743) has the molecular formula C21H22ClN5O3S and a molecular weight of 459.96 g/mol. Its IUPAC name is 2-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide
PubChem CID3164743
Molecular FormulaC21H22ClN5O3S
Molecular Weight459.96 g/mol
Exact Mass459.11
IUPAC Name2-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2cc(Cl)ccc2C)n1C
InChIInChI=1S/C21H22ClN5O3S/c1-13-8-9-14(22)10-16(13)24-20(29)12-31-21-26-25-18(27(21)2)11-19(28)23-15-6-4-5-7-17(15)30-3/h4-10H,11-12H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyABFOHGOFKZYIGU-UHFFFAOYSA-N
XLogP3.70
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 3164689
N-(3,4-dimethylphenyl)-2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 3164752
2-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 126347824
N-(2-chlorophenyl)-2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 6495603
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 1206535
N-(3,4-dimethylphenyl)-2-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3275671
2-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
CID 4555219
2-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4668394
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 17305511
N-(5-chloro-2-methylphenyl)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3170107
N-(2-methoxyphenyl)-2-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3909990
3-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylpropanamide
CID 3948856

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide (CID 3164743) is 2-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2cc(Cl)ccc2C)n1C.
What is the InChIKey of 2-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is ABFOHGOFKZYIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3S/c1-13-8-9-14(22)10-16(13)24-20(29)12-31-21-26-25-18(27(21)2)11-19(28)23-15-6-4-5-7-17(15)30-3/h4-10H,11-12H2,1-3H3,(H,23,28)(H,24,29).
What are the key properties of 2-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide?
2-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 459.96 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 3164743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).