2-[[5-(3-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide

C19H21N5OS — CID 21371162

IUPAC2-[[5-(3-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1cccc(N)c1
InChIInChI=1S/C19H21N5OS/c1-3-24-18(14-5-4-6-15(20)11-14)22-23-19(24)26-12-17(25)21-16-9-7-13(2)8-10-16/h4-11H,3,12,20H2,1-2H3,(H,21,25)
InChIKeyMIVJHQVKPZUBKQ-UHFFFAOYSA-N
MW367.48 g/mol
LogP3.59
Rot. Bonds6

About 2-[[5-(3-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide

2-[[5-(3-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 21371162) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is 2-[[5-(3-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID21371162
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name2-[[5-(3-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1cccc(N)c1
InChIInChI=1S/C19H21N5OS/c1-3-24-18(14-5-4-6-15(20)11-14)22-23-19(24)26-12-17(25)21-16-9-7-13(2)8-10-16/h4-11H,3,12,20H2,1-2H3,(H,21,25)
InChIKeyMIVJHQVKPZUBKQ-UHFFFAOYSA-N
XLogP3.59
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(3-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 21371150
2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 4023841
2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 21371226
methyl N-[4-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]carbamate
CID 55804829
2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 19729650
N-(4-aminophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1173930
2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 112781972
N-(3,5-dichlorophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040423
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 2044735
N-(3-chloro-4-methylphenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27444425
N-[4-[2-(dimethylamino)ethyl]phenyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 56500176
2-[[5-[3-(dihydroxymethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 146616453

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[5-(3-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide (CID 21371162) is 2-[[5-(3-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(3-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-(3-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide is CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1cccc(N)c1.
What is the InChIKey of 2-[[5-(3-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is MIVJHQVKPZUBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-3-24-18(14-5-4-6-15(20)11-14)22-23-19(24)26-12-17(25)21-16-9-7-13(2)8-10-16/h4-11H,3,12,20H2,1-2H3,(H,21,25).
What are the key properties of 2-[[5-(3-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
2-[[5-(3-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 367.48 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 21371162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).