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

C21H26N4OS2 — CID 19721226

IUPAC2-[[5-(4,5-dimethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
SMILESCCCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1-c1csc(C)c1C
InChIInChI=1S/C21H26N4OS2/c1-5-11-25-20(18-12-27-15(4)14(18)3)23-24-21(25)28-13-19(26)22-17-9-7-16(6-2)8-10-17/h7-10,12H,5-6,11,13H2,1-4H3,(H,22,26)
InChIKeyXXWCEJRRBCOQQT-UHFFFAOYSA-N
MW414.60 g/mol
LogP5.33
Rot. Bonds8

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

2-[[5-(4,5-dimethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide (PubChem CID 19721226) has the molecular formula C21H26N4OS2 and a molecular weight of 414.60 g/mol. Its IUPAC name is 2-[[5-(4,5-dimethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4,5-dimethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
PubChem CID19721226
Molecular FormulaC21H26N4OS2
Molecular Weight414.60 g/mol
Exact Mass414.15
IUPAC Name2-[[5-(4,5-dimethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
SMILESCCCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1-c1csc(C)c1C
InChIInChI=1S/C21H26N4OS2/c1-5-11-25-20(18-12-27-15(4)14(18)3)23-24-21(25)28-13-19(26)22-17-9-7-16(6-2)8-10-17/h7-10,12H,5-6,11,13H2,1-4H3,(H,22,26)
InChIKeyXXWCEJRRBCOQQT-UHFFFAOYSA-N
XLogP5.33
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.60
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4,5-dimethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 19721204
N-(4-ethylphenyl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19723047
2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 19721531
N-(5-bromo-2-pyridinyl)-2-[[5-(4,5-dimethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19721291
N-(5-chloro-2-methylphenyl)-2-[[5-(4,5-dimethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19721252
2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 17381638
dimethyl 2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 19721247
N-(4-bromo-2-chlorophenyl)-2-[[5-(4,5-dimethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19721242
dimethyl 5-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19721187
methyl 4-(4-chlorophenyl)-2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19721198
2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 19721089
2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 19723778

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4,5-dimethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?
The IUPAC name of 2-[[5-(4,5-dimethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide (CID 19721226) is 2-[[5-(4,5-dimethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4,5-dimethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?
The canonical SMILES for 2-[[5-(4,5-dimethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide is CCCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1-c1csc(C)c1C.
What is the InChIKey of 2-[[5-(4,5-dimethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?
The InChIKey is XXWCEJRRBCOQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS2/c1-5-11-25-20(18-12-27-15(4)14(18)3)23-24-21(25)28-13-19(26)22-17-9-7-16(6-2)8-10-17/h7-10,12H,5-6,11,13H2,1-4H3,(H,22,26).
What are the key properties of 2-[[5-(4,5-dimethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?
2-[[5-(4,5-dimethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide has a molecular weight of 414.60 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4,5-dimethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 19721226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).