N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(2-phenylindol-1-yl)acetamide

C22H23N5OS — CID 56578545

IUPACN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(2-phenylindol-1-yl)acetamide
SMILESCCn1c(CCNC(=O)Cn2c(-c3ccccc3)cc3ccccc32)n[nH]c1=S
InChIInChI=1S/C22H23N5OS/c1-2-26-20(24-25-22(26)29)12-13-23-21(28)15-27-18-11-7-6-10-17(18)14-19(27)16-8-4-3-5-9-16/h3-11,14H,2,12-13,15H2,1H3,(H,23,28)(H,25,29)
InChIKeyJBCDOPYJCJWHRN-UHFFFAOYSA-N
MW405.53 g/mol
LogP3.94
Rot. Bonds7

About N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(2-phenylindol-1-yl)acetamide

N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(2-phenylindol-1-yl)acetamide (PubChem CID 56578545) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(2-phenylindol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(2-phenylindol-1-yl)acetamide
PubChem CID56578545
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC NameN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(2-phenylindol-1-yl)acetamide
SMILESCCn1c(CCNC(=O)Cn2c(-c3ccccc3)cc3ccccc32)n[nH]c1=S
InChIInChI=1S/C22H23N5OS/c1-2-26-20(24-25-22(26)29)12-13-23-21(28)15-27-18-11-7-6-10-17(18)14-19(27)16-8-4-3-5-9-16/h3-11,14H,2,12-13,15H2,1H3,(H,23,28)(H,25,29)
InChIKeyJBCDOPYJCJWHRN-UHFFFAOYSA-N
XLogP3.94
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(2-phenylindol-1-yl)acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(2-phenylindol-1-yl)acetamide?
The IUPAC name of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(2-phenylindol-1-yl)acetamide (CID 56578545) is N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(2-phenylindol-1-yl)acetamide.
What is the SMILES notation for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(2-phenylindol-1-yl)acetamide?
The canonical SMILES for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(2-phenylindol-1-yl)acetamide is CCn1c(CCNC(=O)Cn2c(-c3ccccc3)cc3ccccc32)n[nH]c1=S.
What is the InChIKey of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(2-phenylindol-1-yl)acetamide?
The InChIKey is JBCDOPYJCJWHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-2-26-20(24-25-22(26)29)12-13-23-21(28)15-27-18-11-7-6-10-17(18)14-19(27)16-8-4-3-5-9-16/h3-11,14H,2,12-13,15H2,1H3,(H,23,28)(H,25,29).
What are the key properties of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(2-phenylindol-1-yl)acetamide?
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(2-phenylindol-1-yl)acetamide has a molecular weight of 405.53 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(2-phenylindol-1-yl)acetamide is sourced from PubChem (CID 56578545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).