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

C27H21Cl2N5OS — CID 19727471

IUPACN-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C27H21Cl2N5OS/c1-2-34-26(32-33-27(34)36-16-24(35)31-22-14-8-12-20(28)25(22)29)19-15-23(17-9-4-3-5-10-17)30-21-13-7-6-11-18(19)21/h3-15H,2,16H2,1H3,(H,31,35)
InChIKeyDPBNRHPWDIKWKV-UHFFFAOYSA-N
MW534.47 g/mol
LogP7.22
Rot. Bonds7

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

N-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19727471) has the molecular formula C27H21Cl2N5OS and a molecular weight of 534.47 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19727471
Molecular FormulaC27H21Cl2N5OS
Molecular Weight534.47 g/mol
Exact Mass533.08
IUPAC NameN-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C27H21Cl2N5OS/c1-2-34-26(32-33-27(34)36-16-24(35)31-22-14-8-12-20(28)25(22)29)19-15-23(17-9-4-3-5-10-17)30-21-13-7-6-11-18(19)21/h3-15H,2,16H2,1H3,(H,31,35)
InChIKeyDPBNRHPWDIKWKV-UHFFFAOYSA-N
XLogP7.22
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.47
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19727494
N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19727479
N-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19727526
N-(2-chlorophenyl)-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19727607
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 16514744
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4509563
1-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 16514740
N-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729647
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
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19727420
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 3605129

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19727471) is N-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of N-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DPBNRHPWDIKWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N5OS/c1-2-34-26(32-33-27(34)36-16-24(35)31-22-14-8-12-20(28)25(22)29)19-15-23(17-9-4-3-5-10-17)30-21-13-7-6-11-18(19)21/h3-15H,2,16H2,1H3,(H,31,35).
What are the key properties of N-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 534.47 g/mol, XLogP of 7.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19727471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).