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

C21H19N5OS — CID 4509563

IUPAC2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(N)=O)nnc1-c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C21H19N5OS/c1-2-26-20(24-25-21(26)28-13-19(22)27)16-12-18(14-8-4-3-5-9-14)23-17-11-7-6-10-15(16)17/h3-12H,2,13H2,1H3,(H2,22,27)
InChIKeyLPLCSJRFHLAXRT-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.76
Rot. Bonds6

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

2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4509563) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4509563
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(N)=O)nnc1-c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C21H19N5OS/c1-2-26-20(24-25-21(26)28-13-19(22)27)16-12-18(14-8-4-3-5-9-14)23-17-11-7-6-10-15(16)17/h3-12H,2,13H2,1H3,(H2,22,27)
InChIKeyLPLCSJRFHLAXRT-UHFFFAOYSA-N
XLogP3.76
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 16514740
4-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-phenylquinoline
CID 30695364
N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19727479
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine
CID 35422865
3-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7753322
4-[5-(2-ethoxyethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 7753319
N-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19727471
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19727494
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 16514744
N-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19727526
ethyl 2-[[2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19727456
ethyl 2-[[2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19727436

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4509563) is 2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(N)=O)nnc1-c1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of 2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LPLCSJRFHLAXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c1-2-26-20(24-25-21(26)28-13-19(22)27)16-12-18(14-8-4-3-5-9-14)23-17-11-7-6-10-15(16)17/h3-12H,2,13H2,1H3,(H2,22,27).
What are the key properties of 2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 389.48 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4509563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).