2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-dibenzofuran-3-ylacetamide

C24H21N5O2S — CID 2185441

IUPAC2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-dibenzofuran-3-ylacetamide
SMILESCCn1c(SCC(=O)Nc2ccc3c(c2)oc2ccccc23)nnc1-c1ccc(N)cc1
InChIInChI=1S/C24H21N5O2S/c1-2-29-23(15-7-9-16(25)10-8-15)27-28-24(29)32-14-22(30)26-17-11-12-19-18-5-3-4-6-20(18)31-21(19)13-17/h3-13H,2,14,25H2,1H3,(H,26,30)
InChIKeyOTISSJDFSDDEBK-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.18
Rot. Bonds6

About 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-dibenzofuran-3-ylacetamide

2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-dibenzofuran-3-ylacetamide (PubChem CID 2185441) has the molecular formula C24H21N5O2S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-dibenzofuran-3-ylacetamide.

Molecular Properties

Compound Name2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-dibenzofuran-3-ylacetamide
PubChem CID2185441
Molecular FormulaC24H21N5O2S
Molecular Weight443.53 g/mol
Exact Mass443.14
IUPAC Name2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-dibenzofuran-3-ylacetamide
SMILESCCn1c(SCC(=O)Nc2ccc3c(c2)oc2ccccc23)nnc1-c1ccc(N)cc1
InChIInChI=1S/C24H21N5O2S/c1-2-29-23(15-7-9-16(25)10-8-15)27-28-24(29)32-14-22(30)26-17-11-12-19-18-5-3-4-6-20(18)31-21(19)13-17/h3-13H,2,14,25H2,1H3,(H,26,30)
InChIKeyOTISSJDFSDDEBK-UHFFFAOYSA-N
XLogP5.18
TPSA98.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-{[4-Ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-(2-methoxydibenzo[B,D]furan-3-YL)acetamide
CID 2963439
N-Biphenyl-2-yl-2-[4-ethyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 654233
N-Biphenyl-2-yl-2-[5-(2-methyl-furan-3-yl)-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 652579
2-[5-(2-Methyl-furan-3-yl)-4-phenethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenyl-acetamide
CID 654281
2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 1262634
2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 1262637
N-(3-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide
CID 1262685
N-dibenzofuran-3-yl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2192080
N-(3-dibenzofuranyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)thio]acetamide
CID 2193118
2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2212821
N-(4-acetylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3213776
2-[5-(4-Acetylamino-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-dibenzofuran-3-yl-acetamide
CID 3645365

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-dibenzofuran-3-ylacetamide?
The IUPAC name of 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-dibenzofuran-3-ylacetamide (CID 2185441) is 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-dibenzofuran-3-ylacetamide.
What is the SMILES notation for 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-dibenzofuran-3-ylacetamide?
The canonical SMILES for 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-dibenzofuran-3-ylacetamide is CCn1c(SCC(=O)Nc2ccc3c(c2)oc2ccccc23)nnc1-c1ccc(N)cc1.
What is the InChIKey of 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-dibenzofuran-3-ylacetamide?
The InChIKey is OTISSJDFSDDEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2S/c1-2-29-23(15-7-9-16(25)10-8-15)27-28-24(29)32-14-22(30)26-17-11-12-19-18-5-3-4-6-20(18)31-21(19)13-17/h3-13H,2,14,25H2,1H3,(H,26,30).
What are the key properties of 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-dibenzofuran-3-ylacetamide?
2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-dibenzofuran-3-ylacetamide has a molecular weight of 443.53 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-dibenzofuran-3-ylacetamide is sourced from PubChem (CID 2185441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).