N-methyl-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H19N5OS — CID 645512

IUPACN-methyl-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCNC(=O)CSc1nnc(-c2cccnc2)n1CCc1ccccc1
InChIInChI=1S/C18H19N5OS/c1-19-16(24)13-25-18-22-21-17(15-8-5-10-20-12-15)23(18)11-9-14-6-3-2-4-7-14/h2-8,10,12H,9,11,13H2,1H3,(H,19,24)
InChIKeyWIRCGVUMEOGXMP-UHFFFAOYSA-N
MW353.45 g/mol
LogP2.42
Rot. Bonds7

About N-methyl-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-methyl-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 645512) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is N-methyl-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID645512
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC NameN-methyl-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCNC(=O)CSc1nnc(-c2cccnc2)n1CCc1ccccc1
InChIInChI=1S/C18H19N5OS/c1-19-16(24)13-25-18-22-21-17(15-8-5-10-20-12-15)23(18)11-9-14-6-3-2-4-7-14/h2-8,10,12H,9,11,13H2,1H3,(H,19,24)
InChIKeyWIRCGVUMEOGXMP-UHFFFAOYSA-N
XLogP2.42
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-methyl-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]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-methyl-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-methyl-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 645512) is N-methyl-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-methyl-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-methyl-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CNC(=O)CSc1nnc(-c2cccnc2)n1CCc1ccccc1.
What is the InChIKey of N-methyl-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WIRCGVUMEOGXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-19-16(24)13-25-18-22-21-17(15-8-5-10-20-12-15)23(18)11-9-14-6-3-2-4-7-14/h2-8,10,12H,9,11,13H2,1H3,(H,19,24).
What are the key properties of N-methyl-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-methyl-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 353.45 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 645512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).