(2S)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide

C15H16Cl2N6OS — CID 7878264

About (2S)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide

(2S)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide (PubChem CID 7878264) has the molecular formula C15H16Cl2N6OS and a molecular weight of 399.31 g/mol. Its IUPAC name is (2S)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
• PubChem CID: 7878264
• Molecular Formula: C15H16Cl2N6OS
• Molecular Weight: 399.31 g/mol
• Exact Mass: 398.05
• IUPAC Name: (2S)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
• SMILES: CC(C)n1nccc1NC(=O)[C@H](C)Sc1nnc2c(Cl)cc(Cl)cn12
• InChI: InChI=1S/C15H16Cl2N6OS/c1-8(2)23-12(4-5-18-23)19-14(24)9(3)25-15-21-20-13-11(17)6-10(16)7-22(13)15/h4-9H,1-3H3,(H,19,24)/t9-/m0/s1
• InChIKey: FBHRFFHJHGVILC-VIFPVBQESA-N
• XLogP: 3.93
• TPSA: 77.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.31
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide?

The IUPAC name of (2S)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide (CID 7878264) is (2S)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide.

What is the SMILES notation for (2S)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide?

The canonical SMILES for (2S)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide is CC(C)n1nccc1NC(=O)[C@H](C)Sc1nnc2c(Cl)cc(Cl)cn12.

What is the InChIKey of (2S)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide?

The InChIKey is FBHRFFHJHGVILC-VIFPVBQESA-N. The full InChI is InChI=1S/C15H16Cl2N6OS/c1-8(2)23-12(4-5-18-23)19-14(24)9(3)25-15-21-20-13-11(17)6-10(16)7-22(13)15/h4-9H,1-3H3,(H,19,24)/t9-/m0/s1.

What are the key properties of (2S)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide?

(2S)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide has a molecular weight of 399.31 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide is sourced from PubChem (CID 7878264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).