2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide

C22H21N5OS2 — CID 43014682

About 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide

2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 43014682) has the molecular formula C22H21N5OS2 and a molecular weight of 435.58 g/mol. Its IUPAC name is 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
• PubChem CID: 43014682
• Molecular Formula: C22H21N5OS2
• Molecular Weight: 435.58 g/mol
• Exact Mass: 435.12
• IUPAC Name: 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
• SMILES: CC(Sc1nnc(-c2cccnc2)n1Cc1ccccc1)C(=O)NCc1cccs1
• InChI: InChI=1S/C22H21N5OS2/c1-16(21(28)24-14-19-10-6-12-29-19)30-22-26-25-20(18-9-5-11-23-13-18)27(22)15-17-7-3-2-4-8-17/h2-13,16H,14-15H2,1H3,(H,24,28)
• InChIKey: DNHZPTSGLXRHSS-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.58
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide?

The IUPAC name of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide (CID 43014682) is 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide.

What is the SMILES notation for 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide?

The canonical SMILES for 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide is CC(Sc1nnc(-c2cccnc2)n1Cc1ccccc1)C(=O)NCc1cccs1.

What is the InChIKey of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide?

The InChIKey is DNHZPTSGLXRHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS2/c1-16(21(28)24-14-19-10-6-12-29-19)30-22-26-25-20(18-9-5-11-23-13-18)27(22)15-17-7-3-2-4-8-17/h2-13,16H,14-15H2,1H3,(H,24,28).

What are the key properties of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide?

2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 435.58 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 43014682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).