2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide

C20H22N5OS+ — CID 3990950

IUPAC2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESO=C(CSc1nc[nH][n+]1-c1ccccc1)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C20H21N5OS/c26-19(23-16-8-10-17(11-9-16)24-12-4-5-13-24)14-27-20-21-15-22-25(20)18-6-2-1-3-7-18/h1-3,6-11,15H,4-5,12-14H2,(H,23,26)/p+1
InChIKeyZLINAXNYJQLLTD-UHFFFAOYSA-O
MW380.50 g/mol
LogP3.02
Rot. Bonds6

About 2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide

2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 3990950) has the molecular formula C20H22N5OS+ and a molecular weight of 380.50 g/mol. Its IUPAC name is 2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
PubChem CID3990950
Molecular FormulaC20H22N5OS+
Molecular Weight380.50 g/mol
Exact Mass380.15
IUPAC Name2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESO=C(CSc1nc[nH][n+]1-c1ccccc1)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C20H21N5OS/c26-19(23-16-8-10-17(11-9-16)24-12-4-5-13-24)14-27-20-21-15-22-25(20)18-6-2-1-3-7-18/h1-3,6-11,15H,4-5,12-14H2,(H,23,26)/p+1
InChIKeyZLINAXNYJQLLTD-UHFFFAOYSA-O
XLogP3.02
TPSA64.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide 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-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide
CID 3647929
2-benzylsulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922450
N-[4-(azepan-1-yl)phenyl]-2-quinolin-4-ylsulfanylacetamide
CID 56583690
2-(4-methylquinolin-2-yl)sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 2401714
N-[4-(azepan-1-yl)phenyl]-2-phenylacetamide
CID 16620353
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(azepan-1-yl)phenyl]acetamide
CID 9019463
2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 17455387
N-phenyl-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109033848
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 2400798
N-(4-piperidin-1-ylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
CID 4786757
2-bromo-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 63680073
N-phenyl-3-(4-piperidin-1-ylanilino)propanamide
CID 109033849

Frequently Asked Questions

What is the IUPAC name of 2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide (CID 3990950) is 2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide is O=C(CSc1nc[nH][n+]1-c1ccccc1)Nc1ccc(N2CCCC2)cc1.
What is the InChIKey of 2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The InChIKey is ZLINAXNYJQLLTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21N5OS/c26-19(23-16-8-10-17(11-9-16)24-12-4-5-13-24)14-27-20-21-15-22-25(20)18-6-2-1-3-7-18/h1-3,6-11,15H,4-5,12-14H2,(H,23,26)/p+1.
What are the key properties of 2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 380.50 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 3990950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).