2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone

C22H17ClN4OS — CID 21371197

IUPAC2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
SMILESNc1cccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)n2-c2ccccc2)c1
InChIInChI=1S/C22H17ClN4OS/c23-17-11-9-15(10-12-17)20(28)14-29-22-26-25-21(16-5-4-6-18(24)13-16)27(22)19-7-2-1-3-8-19/h1-13H,14,24H2
InChIKeyHODUIVRNTPTAIJ-UHFFFAOYSA-N
MW420.93 g/mol
LogP5.14
Rot. Bonds6

About 2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone

2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone (PubChem CID 21371197) has the molecular formula C22H17ClN4OS and a molecular weight of 420.93 g/mol. Its IUPAC name is 2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
PubChem CID21371197
Molecular FormulaC22H17ClN4OS
Molecular Weight420.93 g/mol
Exact Mass420.08
IUPAC Name2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
SMILESNc1cccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)n2-c2ccccc2)c1
InChIInChI=1S/C22H17ClN4OS/c23-17-11-9-15(10-12-17)20(28)14-29-22-26-25-21(16-5-4-6-18(24)13-16)27(22)19-7-2-1-3-8-19/h1-13H,14,24H2
InChIKeyHODUIVRNTPTAIJ-UHFFFAOYSA-N
XLogP5.14
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.93
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 3166788
1-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 991286
1-(4-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 853334
1-(4-chlorophenyl)-2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 22333111
1-(4-chlorophenyl)-2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2218930
2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 21371259
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone
CID 5200143
2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 21371226
2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 15879978
2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 1291362
1-(4-fluorophenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 21371301
2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 980512

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone (CID 21371197) is 2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone is Nc1cccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)n2-c2ccccc2)c1.
What is the InChIKey of 2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
The InChIKey is HODUIVRNTPTAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4OS/c23-17-11-9-15(10-12-17)20(28)14-29-22-26-25-21(16-5-4-6-18(24)13-16)27(22)19-7-2-1-3-8-19/h1-13H,14,24H2.
What are the key properties of 2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone has a molecular weight of 420.93 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 21371197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).