2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C12H12Cl2N4O3S2 — CID 2468977

About 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 2468977) has the molecular formula C12H12Cl2N4O3S2 and a molecular weight of 395.29 g/mol. Its IUPAC name is 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
• PubChem CID: 2468977
• Molecular Formula: C12H12Cl2N4O3S2
• Molecular Weight: 395.29 g/mol
• Exact Mass: 393.97
• IUPAC Name: 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
• SMILES: O=C(CSc1nnc2c(Cl)cc(Cl)cn12)N[C@@H]1CCS(=O)(=O)C1
• InChI: InChI=1S/C12H12Cl2N4O3S2/c13-7-3-9(14)11-16-17-12(18(11)4-7)22-5-10(19)15-8-1-2-23(20,21)6-8/h3-4,8H,1-2,5-6H2,(H,15,19)/t8-/m1/s1
• InChIKey: MOYVZFTZEGKHRT-MRVPVSSYSA-N
• XLogP: 1.43
• TPSA: 93.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.29
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?

The IUPAC name of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 2468977) is 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

What is the SMILES notation for 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?

The canonical SMILES for 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is O=C(CSc1nnc2c(Cl)cc(Cl)cn12)N[C@@H]1CCS(=O)(=O)C1.

What is the InChIKey of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?

The InChIKey is MOYVZFTZEGKHRT-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H12Cl2N4O3S2/c13-7-3-9(14)11-16-17-12(18(11)4-7)22-5-10(19)15-8-1-2-23(20,21)6-8/h3-4,8H,1-2,5-6H2,(H,15,19)/t8-/m1/s1.

What are the key properties of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?

2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 395.29 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 2468977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).