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

C20H19Cl2N5O2S — CID 4555270

IUPAC2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide
SMILESCc1c(Cl)cccc1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2Cl)n1C
InChIInChI=1S/C20H19Cl2N5O2S/c1-12-13(21)7-5-9-15(12)23-19(29)11-30-20-26-25-17(27(20)2)10-18(28)24-16-8-4-3-6-14(16)22/h3-9H,10-11H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyCKDKRHAPLFPKRO-UHFFFAOYSA-N
MW464.38 g/mol
LogP4.34
Rot. Bonds7

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

2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide (PubChem CID 4555270) has the molecular formula C20H19Cl2N5O2S and a molecular weight of 464.38 g/mol. Its IUPAC name is 2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide
PubChem CID4555270
Molecular FormulaC20H19Cl2N5O2S
Molecular Weight464.38 g/mol
Exact Mass463.06
IUPAC Name2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide
SMILESCc1c(Cl)cccc1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2Cl)n1C
InChIInChI=1S/C20H19Cl2N5O2S/c1-12-13(21)7-5-9-15(12)23-19(29)11-30-20-26-25-17(27(20)2)10-18(28)24-16-8-4-3-6-14(16)22/h3-9H,10-11H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyCKDKRHAPLFPKRO-UHFFFAOYSA-N
XLogP4.34
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.38
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide
CID 3523659
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1206536
2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
CID 3164696
2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3601458
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-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 3895359
2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1173417
N-(2,3-dichlorophenyl)-2-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3969997
N-(2-ethylphenyl)-2-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3646511
N-(2-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1092241
N-(2,3-dichlorophenyl)-2-[4-methyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3469510
N-[[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide
CID 5218187

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide (CID 4555270) is 2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide is Cc1c(Cl)cccc1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2Cl)n1C.
What is the InChIKey of 2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide?
The InChIKey is CKDKRHAPLFPKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O2S/c1-12-13(21)7-5-9-15(12)23-19(29)11-30-20-26-25-17(27(20)2)10-18(28)24-16-8-4-3-6-14(16)22/h3-9H,10-11H2,1-2H3,(H,23,29)(H,24,28).
What are the key properties of 2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide?
2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide has a molecular weight of 464.38 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 4555270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).