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

C16H16Cl2N6S — CID 139427439

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

[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-3-yl]methanamine (PubChem CID 139427439) has the molecular formula C16H16Cl2N6S and a molecular weight of 395.32 g/mol. Its IUPAC name is [1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-3-yl]methanamine.

Molecular Properties

• Compound Name: [1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-3-yl]methanamine
• PubChem CID: 139427439
• Molecular Formula: C16H16Cl2N6S
• Molecular Weight: 395.32 g/mol
• Exact Mass: 394.05
• IUPAC Name: [1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-3-yl]methanamine
• SMILES: NCC1CCN(c2ncc(Sc3cccc(Cl)c3Cl)c3nncn23)C1
• InChI: InChI=1S/C16H16Cl2N6S/c17-11-2-1-3-12(14(11)18)25-13-7-20-16(24-9-21-22-15(13)24)23-5-4-10(6-19)8-23/h1-3,7,9-10H,4-6,8,19H2
• InChIKey: NFCRUFFZATVCSS-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 72.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.32
LogP ≤ 5	3.37
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]pyrrolidin-3-yl]methanamine?

The IUPAC name of [1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-3-yl]methanamine (CID 139427439) is [1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-3-yl]methanamine.

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

The canonical SMILES for [1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-3-yl]methanamine is NCC1CCN(c2ncc(Sc3cccc(Cl)c3Cl)c3nncn23)C1.

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

The InChIKey is NFCRUFFZATVCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N6S/c17-11-2-1-3-12(14(11)18)25-13-7-20-16(24-9-21-22-15(13)24)23-5-4-10(6-19)8-23/h1-3,7,9-10H,4-6,8,19H2.

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

[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-3-yl]methanamine has a molecular weight of 395.32 g/mol, XLogP of 3.37, 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]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 139427439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).