N-[2-(2-methylsulfanylethyl)phenyl]-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide

C21H23N5OS — CID 136559222

About N-[2-(2-methylsulfanylethyl)phenyl]-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide

N-[2-(2-methylsulfanylethyl)phenyl]-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide (PubChem CID 136559222) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is N-[2-(2-methylsulfanylethyl)phenyl]-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2-methylsulfanylethyl)phenyl]-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
• PubChem CID: 136559222
• Molecular Formula: C21H23N5OS
• Molecular Weight: 393.52 g/mol
• Exact Mass: 393.16
• IUPAC Name: N-[2-(2-methylsulfanylethyl)phenyl]-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
• SMILES: CSCCc1ccccc1NC(=O)N1CCn2c(nnc2-c2ccccc2)C1
• InChI: InChI=1S/C21H23N5OS/c1-28-14-11-16-7-5-6-10-18(16)22-21(27)25-12-13-26-19(15-25)23-24-20(26)17-8-3-2-4-9-17/h2-10H,11-15H2,1H3,(H,22,27)
• InChIKey: PLMFUTBIWIEIMS-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.52
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylsulfanylethyl)phenyl]-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?

The IUPAC name of N-[2-(2-methylsulfanylethyl)phenyl]-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide (CID 136559222) is N-[2-(2-methylsulfanylethyl)phenyl]-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide.

What is the SMILES notation for N-[2-(2-methylsulfanylethyl)phenyl]-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?

The canonical SMILES for N-[2-(2-methylsulfanylethyl)phenyl]-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide is CSCCc1ccccc1NC(=O)N1CCn2c(nnc2-c2ccccc2)C1.

What is the InChIKey of N-[2-(2-methylsulfanylethyl)phenyl]-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?

The InChIKey is PLMFUTBIWIEIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-28-14-11-16-7-5-6-10-18(16)22-21(27)25-12-13-26-19(15-25)23-24-20(26)17-8-3-2-4-9-17/h2-10H,11-15H2,1H3,(H,22,27).

What are the key properties of N-[2-(2-methylsulfanylethyl)phenyl]-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?

N-[2-(2-methylsulfanylethyl)phenyl]-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide has a molecular weight of 393.52 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-methylsulfanylethyl)phenyl]-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide is sourced from PubChem (CID 136559222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).