2-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidin-4-yl]ethanamine

C18H20Cl2N6S — CID 139427448

About 2-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidin-4-yl]ethanamine

2-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidin-4-yl]ethanamine (PubChem CID 139427448) has the molecular formula C18H20Cl2N6S and a molecular weight of 423.37 g/mol. Its IUPAC name is 2-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidin-4-yl]ethanamine.

Molecular Properties

• Compound Name: 2-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidin-4-yl]ethanamine
• PubChem CID: 139427448
• Molecular Formula: C18H20Cl2N6S
• Molecular Weight: 423.37 g/mol
• Exact Mass: 422.08
• IUPAC Name: 2-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidin-4-yl]ethanamine
• SMILES: NCCC1CCN(c2ncc(Sc3cccc(Cl)c3Cl)c3nncn23)CC1
• InChI: InChI=1S/C18H20Cl2N6S/c19-13-2-1-3-14(16(13)20)27-15-10-22-18(26-11-23-24-17(15)26)25-8-5-12(4-7-21)6-9-25/h1-3,10-12H,4-9,21H2
• InChIKey: LXKVHAWHOQDNRA-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 72.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.37
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidin-4-yl]ethanamine?

The IUPAC name of 2-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidin-4-yl]ethanamine (CID 139427448) is 2-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidin-4-yl]ethanamine.

What is the SMILES notation for 2-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidin-4-yl]ethanamine?

The canonical SMILES for 2-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidin-4-yl]ethanamine is NCCC1CCN(c2ncc(Sc3cccc(Cl)c3Cl)c3nncn23)CC1.

What is the InChIKey of 2-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidin-4-yl]ethanamine?

The InChIKey is LXKVHAWHOQDNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N6S/c19-13-2-1-3-14(16(13)20)27-15-10-22-18(26-11-23-24-17(15)26)25-8-5-12(4-7-21)6-9-25/h1-3,10-12H,4-9,21H2.

What are the key properties of 2-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidin-4-yl]ethanamine?

2-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidin-4-yl]ethanamine has a molecular weight of 423.37 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidin-4-yl]ethanamine is sourced from PubChem (CID 139427448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).