3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(6-phenylmethoxy-3-pyridinyl)benzamide

C24H22N6O3S — CID 55960739

About 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(6-phenylmethoxy-3-pyridinyl)benzamide

3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(6-phenylmethoxy-3-pyridinyl)benzamide (PubChem CID 55960739) has the molecular formula C24H22N6O3S and a molecular weight of 474.55 g/mol. Its IUPAC name is 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(6-phenylmethoxy-3-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(6-phenylmethoxy-3-pyridinyl)benzamide
• PubChem CID: 55960739
• Molecular Formula: C24H22N6O3S
• Molecular Weight: 474.55 g/mol
• Exact Mass: 474.15
• IUPAC Name: 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(6-phenylmethoxy-3-pyridinyl)benzamide
• SMILES: Cn1cnnc1SCC(=O)Nc1cccc(C(=O)Nc2ccc(OCc3ccccc3)nc2)c1
• InChI: InChI=1S/C24H22N6O3S/c1-30-16-26-29-24(30)34-15-21(31)27-19-9-5-8-18(12-19)23(32)28-20-10-11-22(25-13-20)33-14-17-6-3-2-4-7-17/h2-13,16H,14-15H2,1H3,(H,27,31)(H,28,32)
• InChIKey: AZBKQZISPMNRQV-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 111.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.55
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(6-phenylmethoxy-3-pyridinyl)benzamide?

The IUPAC name of 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(6-phenylmethoxy-3-pyridinyl)benzamide (CID 55960739) is 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(6-phenylmethoxy-3-pyridinyl)benzamide.

What is the SMILES notation for 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(6-phenylmethoxy-3-pyridinyl)benzamide?

The canonical SMILES for 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(6-phenylmethoxy-3-pyridinyl)benzamide is Cn1cnnc1SCC(=O)Nc1cccc(C(=O)Nc2ccc(OCc3ccccc3)nc2)c1.

What is the InChIKey of 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(6-phenylmethoxy-3-pyridinyl)benzamide?

The InChIKey is AZBKQZISPMNRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3S/c1-30-16-26-29-24(30)34-15-21(31)27-19-9-5-8-18(12-19)23(32)28-20-10-11-22(25-13-20)33-14-17-6-3-2-4-7-17/h2-13,16H,14-15H2,1H3,(H,27,31)(H,28,32).

What are the key properties of 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(6-phenylmethoxy-3-pyridinyl)benzamide?

3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(6-phenylmethoxy-3-pyridinyl)benzamide has a molecular weight of 474.55 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(6-phenylmethoxy-3-pyridinyl)benzamide is sourced from PubChem (CID 55960739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).