2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C25H21N5O2S — CID 3597795

IUPAC2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccccc3)nnc2-c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H21N5O2S/c1-32-19-13-11-18(12-14-19)30-24(21-15-26-22-10-6-5-9-20(21)22)28-29-25(30)33-16-23(31)27-17-7-3-2-4-8-17/h2-15,26H,16H2,1H3,(H,27,31)
InChIKeyAKAFYOPIRXVAKR-UHFFFAOYSA-N
MW455.54 g/mol
LogP5.16
Rot. Bonds7

About 2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 3597795) has the molecular formula C25H21N5O2S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID3597795
Molecular FormulaC25H21N5O2S
Molecular Weight455.54 g/mol
Exact Mass455.14
IUPAC Name2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccccc3)nnc2-c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H21N5O2S/c1-32-19-13-11-18(12-14-19)30-24(21-15-26-22-10-6-5-9-20(21)22)28-29-25(30)33-16-23(31)27-17-7-3-2-4-8-17/h2-15,26H,16H2,1H3,(H,27,31)
InChIKeyAKAFYOPIRXVAKR-UHFFFAOYSA-N
XLogP5.16
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chlorophenyl)-2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4581160
N-(2-ethoxyphenyl)-2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4103726
N-(4-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4605482
N-(5-chloro-2-methoxyphenyl)-2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3615849
2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 172640667
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 135724502
2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1139937
2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 4546995
2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 135756645
2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4608627
2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 4570318
N-(3-acetylphenyl)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135710399

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 3597795) is 2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is COc1ccc(-n2c(SCC(=O)Nc3ccccc3)nnc2-c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is AKAFYOPIRXVAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S/c1-32-19-13-11-18(12-14-19)30-24(21-15-26-22-10-6-5-9-20(21)22)28-29-25(30)33-16-23(31)27-17-7-3-2-4-8-17/h2-15,26H,16H2,1H3,(H,27,31).
What are the key properties of 2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 455.54 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 3597795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).