2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide

C21H19ClN4OS2 — CID 19723778

IUPAC2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
SMILESCCCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1csc2ccccc12
InChIInChI=1S/C21H19ClN4OS2/c1-2-11-26-20(17-12-28-18-6-4-3-5-16(17)18)24-25-21(26)29-13-19(27)23-15-9-7-14(22)8-10-15/h3-10,12H,2,11,13H2,1H3,(H,23,27)
InChIKeyGCOAVSBPJFVELJ-UHFFFAOYSA-N
MW443.00 g/mol
LogP5.95
Rot. Bonds7

About 2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide

2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide (PubChem CID 19723778) has the molecular formula C21H19ClN4OS2 and a molecular weight of 443.00 g/mol. Its IUPAC name is 2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
PubChem CID19723778
Molecular FormulaC21H19ClN4OS2
Molecular Weight443.00 g/mol
Exact Mass442.07
IUPAC Name2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
SMILESCCCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1csc2ccccc12
InChIInChI=1S/C21H19ClN4OS2/c1-2-11-26-20(17-12-28-18-6-4-3-5-16(17)18)24-25-21(26)29-13-19(27)23-15-9-7-14(22)8-10-15/h3-10,12H,2,11,13H2,1H3,(H,23,27)
InChIKeyGCOAVSBPJFVELJ-UHFFFAOYSA-N
XLogP5.95
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.00
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 19723795
2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19723842
2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 19723792
2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19723832
ethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19723746
2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 19723346
2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 19723824
2-[[5-(4,5-dimethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 19721204
2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 19723805
2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 19723733
2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 19723393
ethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 19723767

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?
The IUPAC name of 2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide (CID 19723778) is 2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide is CCCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1csc2ccccc12.
What is the InChIKey of 2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?
The InChIKey is GCOAVSBPJFVELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4OS2/c1-2-11-26-20(17-12-28-18-6-4-3-5-16(17)18)24-25-21(26)29-13-19(27)23-15-9-7-14(22)8-10-15/h3-10,12H,2,11,13H2,1H3,(H,23,27).
What are the key properties of 2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?
2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide has a molecular weight of 443.00 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 19723778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).