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

C23H22Cl2N6S — CID 139427438

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

[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-phenylpiperidin-4-yl]methanamine (PubChem CID 139427438) has the molecular formula C23H22Cl2N6S and a molecular weight of 485.44 g/mol. Its IUPAC name is [1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-phenylpiperidin-4-yl]methanamine.

Molecular Properties

• Compound Name: [1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-phenylpiperidin-4-yl]methanamine
• PubChem CID: 139427438
• Molecular Formula: C23H22Cl2N6S
• Molecular Weight: 485.44 g/mol
• Exact Mass: 484.10
• IUPAC Name: [1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-phenylpiperidin-4-yl]methanamine
• SMILES: NCC1(c2ccccc2)CCN(c2ncc(Sc3cccc(Cl)c3Cl)c3nncn23)CC1
• InChI: InChI=1S/C23H22Cl2N6S/c24-17-7-4-8-18(20(17)25)32-19-13-27-22(31-15-28-29-21(19)31)30-11-9-23(14-26,10-12-30)16-5-2-1-3-6-16/h1-8,13,15H,9-12,14,26H2
• InChIKey: DDOYYRQZRWRZGX-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 72.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.44
LogP ≤ 5	5.08
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-phenylpiperidin-4-yl]methanamine?

The IUPAC name of [1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-phenylpiperidin-4-yl]methanamine (CID 139427438) is [1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-phenylpiperidin-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-phenylpiperidin-4-yl]methanamine?

The canonical SMILES for [1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-phenylpiperidin-4-yl]methanamine is NCC1(c2ccccc2)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-phenylpiperidin-4-yl]methanamine?

The InChIKey is DDOYYRQZRWRZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N6S/c24-17-7-4-8-18(20(17)25)32-19-13-27-22(31-15-28-29-21(19)31)30-11-9-23(14-26,10-12-30)16-5-2-1-3-6-16/h1-8,13,15H,9-12,14,26H2.

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

[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-phenylpiperidin-4-yl]methanamine has a molecular weight of 485.44 g/mol, XLogP of 5.08, 5 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-phenylpiperidin-4-yl]methanamine is sourced from PubChem (CID 139427438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).