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

C18H20Cl2N6S — CID 139427446

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

[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]methanamine (PubChem CID 139427446) has the molecular formula C18H20Cl2N6S and a molecular weight of 423.37 g/mol. Its IUPAC name is [1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]methanamine.

Molecular Properties

• Compound Name: [1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]methanamine
• PubChem CID: 139427446
• Molecular Formula: C18H20Cl2N6S
• Molecular Weight: 423.37 g/mol
• Exact Mass: 422.08
• IUPAC Name: [1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]methanamine
• SMILES: CC1(CN)CCN(c2ncc(Sc3cccc(Cl)c3Cl)c3nncn23)CC1
• InChI: InChI=1S/C18H20Cl2N6S/c1-18(10-21)5-7-25(8-6-18)17-22-9-14(16-24-23-11-26(16)17)27-13-4-2-3-12(19)15(13)20/h2-4,9,11H,5-8,10,21H2,1H3
• InChIKey: WIRPSULNEYDBNR-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 72.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• 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 [1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]methanamine?

The IUPAC name of [1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]methanamine (CID 139427446) is [1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]methanamine.

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

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

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

The InChIKey is WIRPSULNEYDBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N6S/c1-18(10-21)5-7-25(8-6-18)17-22-9-14(16-24-23-11-26(16)17)27-13-4-2-3-12(19)15(13)20/h2-4,9,11H,5-8,10,21H2,1H3.

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

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

Where does this data come from?

All data for [1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]methanamine is sourced from PubChem (CID 139427446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).