N-[3-[3-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide

C21H18ClN5OS — CID 55685166

IUPACN-[3-[3-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(C)nnc2SCc2ccc(Cl)c3cccnc23)c1
InChIInChI=1S/C21H18ClN5OS/c1-13-25-26-21(27(13)17-6-3-5-16(11-17)24-14(2)28)29-12-15-8-9-19(22)18-7-4-10-23-20(15)18/h3-11H,12H2,1-2H3,(H,24,28)
InChIKeyZCCLZPAOPHFQPU-UHFFFAOYSA-N
MW423.93 g/mol
LogP5.03
Rot. Bonds5

About N-[3-[3-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide

N-[3-[3-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide (PubChem CID 55685166) has the molecular formula C21H18ClN5OS and a molecular weight of 423.93 g/mol. Its IUPAC name is N-[3-[3-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide
PubChem CID55685166
Molecular FormulaC21H18ClN5OS
Molecular Weight423.93 g/mol
Exact Mass423.09
IUPAC NameN-[3-[3-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(C)nnc2SCc2ccc(Cl)c3cccnc23)c1
InChIInChI=1S/C21H18ClN5OS/c1-13-25-26-21(27(13)17-6-3-5-16(11-17)24-14(2)28)29-12-15-8-9-19(22)18-7-4-10-23-20(15)18/h3-11H,12H2,1-2H3,(H,24,28)
InChIKeyZCCLZPAOPHFQPU-UHFFFAOYSA-N
XLogP5.03
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.93
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-[3-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide with MolForge

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Related Compounds

2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 55570689
N-[3-[3-methyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 46575400
N-[3-[3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 55569637
2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 55570211
5-chloro-8-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]quinoline
CID 38873350
1-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
CID 38869896
2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-2-methyl-1-phenylpropyl]acetamide
CID 51934836
2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 55570691
N-[3-[3-methyl-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 133371071
(2R)-2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 25345491
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole
CID 16514184
2-[(5-chloroquinolin-8-yl)methylsulfanyl]-N-propan-2-ylacetamide
CID 75416683

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[3-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide (CID 55685166) is N-[3-[3-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2c(C)nnc2SCc2ccc(Cl)c3cccnc23)c1.
What is the InChIKey of N-[3-[3-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide?
The InChIKey is ZCCLZPAOPHFQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5OS/c1-13-25-26-21(27(13)17-6-3-5-16(11-17)24-14(2)28)29-12-15-8-9-19(22)18-7-4-10-23-20(15)18/h3-11H,12H2,1-2H3,(H,24,28).
What are the key properties of N-[3-[3-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide?
N-[3-[3-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide has a molecular weight of 423.93 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 55685166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).