(2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide

C27H23N5OS — CID 1151786

About (2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide

(2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide (PubChem CID 1151786) has the molecular formula C27H23N5OS and a molecular weight of 465.58 g/mol. Its IUPAC name is (2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
• PubChem CID: 1151786
• Molecular Formula: C27H23N5OS
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.16
• IUPAC Name: (2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
• SMILES: C[C@H](Sc1nnc(-c2cccnc2)n1Cc1ccccc1)C(=O)Nc1cccc2ccccc12
• InChI: InChI=1S/C27H23N5OS/c1-19(26(33)29-24-15-7-12-21-11-5-6-14-23(21)24)34-27-31-30-25(22-13-8-16-28-17-22)32(27)18-20-9-3-2-4-10-20/h2-17,19H,18H2,1H3,(H,29,33)/t19-/m0/s1
• InChIKey: UWKHGGHRSVRXHJ-IBGZPJMESA-N
• XLogP: 5.66
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide (CID 1151786) is (2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide.

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

The canonical SMILES for (2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide is C[C@H](Sc1nnc(-c2cccnc2)n1Cc1ccccc1)C(=O)Nc1cccc2ccccc12.

What is the InChIKey of (2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide?

The InChIKey is UWKHGGHRSVRXHJ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H23N5OS/c1-19(26(33)29-24-15-7-12-21-11-5-6-14-23(21)24)34-27-31-30-25(22-13-8-16-28-17-22)32(27)18-20-9-3-2-4-10-20/h2-17,19H,18H2,1H3,(H,29,33)/t19-/m0/s1.

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

(2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide has a molecular weight of 465.58 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide is sourced from PubChem (CID 1151786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).