N-(4-chlorophenyl)-2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H21ClN6O2S — CID 16880713

IUPACN-(4-chlorophenyl)-2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1nn(CC)cc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1C
InChIInChI=1S/C18H21ClN6O2S/c1-4-25-10-14(17(23-25)27-5-2)16-21-22-18(24(16)3)28-11-15(26)20-13-8-6-12(19)7-9-13/h6-10H,4-5,11H2,1-3H3,(H,20,26)
InChIKeyRJPPLAPORLJOAZ-UHFFFAOYSA-N
MW420.93 g/mol
LogP3.48
Rot. Bonds8

About N-(4-chlorophenyl)-2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-chlorophenyl)-2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16880713) has the molecular formula C18H21ClN6O2S and a molecular weight of 420.93 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16880713
Molecular FormulaC18H21ClN6O2S
Molecular Weight420.93 g/mol
Exact Mass420.11
IUPAC NameN-(4-chlorophenyl)-2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1nn(CC)cc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1C
InChIInChI=1S/C18H21ClN6O2S/c1-4-25-10-14(17(23-25)27-5-2)16-21-22-18(24(16)3)28-11-15(26)20-13-8-6-12(19)7-9-13/h6-10H,4-5,11H2,1-3H3,(H,20,26)
InChIKeyRJPPLAPORLJOAZ-UHFFFAOYSA-N
XLogP3.48
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.93
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 16880702
2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 16880673
3-butylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole
CID 16880600
2-[[5-(5-bromo-2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 137071064
N-(3,5-dichlorophenyl)-2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19731837
2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 16880833
2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16880776
N-(4-chlorophenyl)-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6468421
3-benzylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole
CID 16880674
N-(4-chlorophenyl)-2-[[4-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2744152
N-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995837
N-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1130255

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16880713) is N-(4-chlorophenyl)-2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1nn(CC)cc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1C.
What is the InChIKey of N-(4-chlorophenyl)-2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RJPPLAPORLJOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O2S/c1-4-25-10-14(17(23-25)27-5-2)16-21-22-18(24(16)3)28-11-15(26)20-13-8-6-12(19)7-9-13/h6-10H,4-5,11H2,1-3H3,(H,20,26).
What are the key properties of N-(4-chlorophenyl)-2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-chlorophenyl)-2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 420.93 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16880713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).