N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

C17H17Cl2N5OS — CID 7940280

About N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 7940280) has the molecular formula C17H17Cl2N5OS and a molecular weight of 410.33 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
• PubChem CID: 7940280
• Molecular Formula: C17H17Cl2N5OS
• Molecular Weight: 410.33 g/mol
• Exact Mass: 409.05
• IUPAC Name: N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
• SMILES: Cc1cc(C)n2c(SCC(=O)N[C@H](C)c3ccc(Cl)c(Cl)c3)nnc2n1
• InChI: InChI=1S/C17H17Cl2N5OS/c1-9-6-10(2)24-16(20-9)22-23-17(24)26-8-15(25)21-11(3)12-4-5-13(18)14(19)7-12/h4-7,11H,8H2,1-3H3,(H,21,25)/t11-/m1/s1
• InChIKey: IYLSKFBWEGPVBV-LLVKDONJSA-N
• XLogP: 4.02
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.33
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?

The IUPAC name of N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (CID 7940280) is N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is Cc1cc(C)n2c(SCC(=O)N[C@H](C)c3ccc(Cl)c(Cl)c3)nnc2n1.

What is the InChIKey of N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?

The InChIKey is IYLSKFBWEGPVBV-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17Cl2N5OS/c1-9-6-10(2)24-16(20-9)22-23-17(24)26-8-15(25)21-11(3)12-4-5-13(18)14(19)7-12/h4-7,11H,8H2,1-3H3,(H,21,25)/t11-/m1/s1.

What are the key properties of N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?

N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 410.33 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7940280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).