2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(diethylamino)propyl]acetamide

C23H30ClFN6OS — CID 15987940

About 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(diethylamino)propyl]acetamide

2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(diethylamino)propyl]acetamide (PubChem CID 15987940) has the molecular formula C23H30ClFN6OS and a molecular weight of 493.05 g/mol. Its IUPAC name is 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(diethylamino)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(diethylamino)propyl]acetamide
• PubChem CID: 15987940
• Molecular Formula: C23H30ClFN6OS
• Molecular Weight: 493.05 g/mol
• Exact Mass: 492.19
• IUPAC Name: 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(diethylamino)propyl]acetamide
• SMILES: CCN(CC)CCCNC(=O)CSc1nc2nc(C)c(Cc3c(F)cccc3Cl)c(C)n2n1
• InChI: InChI=1S/C23H30ClFN6OS/c1-5-30(6-2)12-8-11-26-21(32)14-33-23-28-22-27-15(3)17(16(4)31(22)29-23)13-18-19(24)9-7-10-20(18)25/h7,9-10H,5-6,8,11-14H2,1-4H3,(H,26,32)
• InChIKey: DWQVSRFTVCGITR-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 75.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.05
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(diethylamino)propyl]acetamide?

The IUPAC name of 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(diethylamino)propyl]acetamide (CID 15987940) is 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(diethylamino)propyl]acetamide.

What is the SMILES notation for 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(diethylamino)propyl]acetamide?

The canonical SMILES for 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(diethylamino)propyl]acetamide is CCN(CC)CCCNC(=O)CSc1nc2nc(C)c(Cc3c(F)cccc3Cl)c(C)n2n1.

What is the InChIKey of 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(diethylamino)propyl]acetamide?

The InChIKey is DWQVSRFTVCGITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClFN6OS/c1-5-30(6-2)12-8-11-26-21(32)14-33-23-28-22-27-15(3)17(16(4)31(22)29-23)13-18-19(24)9-7-10-20(18)25/h7,9-10H,5-6,8,11-14H2,1-4H3,(H,26,32).

What are the key properties of 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(diethylamino)propyl]acetamide?

2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(diethylamino)propyl]acetamide has a molecular weight of 493.05 g/mol, XLogP of 4.06, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-(diethylamino)propyl]acetamide is sourced from PubChem (CID 15987940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).