2-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide

C20H19Cl2N5O2S — CID 986486

IUPAC2-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide
SMILESCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C20H19Cl2N5O2S/c1-27-17(10-18(28)24-14-7-8-15(21)16(22)9-14)25-26-20(27)30-12-19(29)23-11-13-5-3-2-4-6-13/h2-9H,10-12H2,1H3,(H,23,29)(H,24,28)
InChIKeyNKYFHXZWHLRKHH-UHFFFAOYSA-N
MW464.38 g/mol
LogP3.71
Rot. Bonds8

About 2-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide

2-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide (PubChem CID 986486) has the molecular formula C20H19Cl2N5O2S and a molecular weight of 464.38 g/mol. Its IUPAC name is 2-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide
PubChem CID986486
Molecular FormulaC20H19Cl2N5O2S
Molecular Weight464.38 g/mol
Exact Mass463.06
IUPAC Name2-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide
SMILESCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C20H19Cl2N5O2S/c1-27-17(10-18(28)24-14-7-8-15(21)16(22)9-14)25-26-20(27)30-12-19(29)23-11-13-5-3-2-4-6-13/h2-9H,10-12H2,1H3,(H,23,29)(H,24,28)
InChIKeyNKYFHXZWHLRKHH-UHFFFAOYSA-N
XLogP3.71
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.38
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide with MolForge

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Related Compounds

N-(2-chlorophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7862520
N-(2,3-dichlorophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073594
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)thio]-N-[3-chloro-4-(4-morpholinyl)phenyl]acetamide
CID 2981260
N-(4-chlorophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 713065
N-(5-Chloro-2-methyl-phenyl)-2-(5-methyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 644539
1-(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-ylmethyl)-3-(3-chloro-phenyl)-urea
CID 644954
1-(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-ylmethyl)-3-(2-chloro-phenyl)-urea
CID 645127
{4-Benzyl-5-[(4-chloro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid methyl ester
CID 645914
(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-ylmethyl)-(4-chloro-phenyl)-amine
CID 648763
2-{5-[(2-anilino-2-oxoethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-N-(4-methylphenyl)acetamide
CID 986416
2-(5-{[(4-chlorophenyl)amino]methyl}-4-methyl(1,2,4-triazol-3-ylthio))-N-(2-me thyl-5-nitrophenyl)acetamide
CID 1082140
3-({4-benzyl-5-[(4-chloroanilino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)propanoic acid
CID 1151948

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide?
The IUPAC name of 2-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide (CID 986486) is 2-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide?
The canonical SMILES for 2-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide is Cn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)NCc1ccccc1.
What is the InChIKey of 2-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide?
The InChIKey is NKYFHXZWHLRKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O2S/c1-27-17(10-18(28)24-14-7-8-15(21)16(22)9-14)25-26-20(27)30-12-19(29)23-11-13-5-3-2-4-6-13/h2-9H,10-12H2,1H3,(H,23,29)(H,24,28).
What are the key properties of 2-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide?
2-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide has a molecular weight of 464.38 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 986486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).