2-[5-[[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride

C18H21ClFN9S2 — CID 171350642

About 2-[5-[[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride

2-[5-[[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride (PubChem CID 171350642) has the molecular formula C18H21ClFN9S2 and a molecular weight of 482.01 g/mol. Its IUPAC name is 2-[5-[[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride.

Molecular Properties

• Compound Name: 2-[5-[[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride
• PubChem CID: 171350642
• Molecular Formula: C18H21ClFN9S2
• Molecular Weight: 482.01 g/mol
• Exact Mass: 481.10
• IUPAC Name: 2-[5-[[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride
• SMILES: Cc1cc(Sc2nnnn2CCN(C)C)n2nc(SCc3ccc(F)cc3)nc2n1.Cl
• InChI: InChI=1S/C18H20FN9S2.ClH/c1-12-10-15(30-18-22-24-25-27(18)9-8-26(2)3)28-16(20-12)21-17(23-28)29-11-13-4-6-14(19)7-5-13;/h4-7,10H,8-9,11H2,1-3H3;1H
• InChIKey: TXBDQGZNVQYFMO-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 89.92 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.01
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride?

The IUPAC name of 2-[5-[[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride (CID 171350642) is 2-[5-[[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride.

What is the SMILES notation for 2-[5-[[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride?

The canonical SMILES for 2-[5-[[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride is Cc1cc(Sc2nnnn2CCN(C)C)n2nc(SCc3ccc(F)cc3)nc2n1.Cl.

What is the InChIKey of 2-[5-[[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride?

The InChIKey is TXBDQGZNVQYFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN9S2.ClH/c1-12-10-15(30-18-22-24-25-27(18)9-8-26(2)3)28-16(20-12)21-17(23-28)29-11-13-4-6-14(19)7-5-13;/h4-7,10H,8-9,11H2,1-3H3;1H.

What are the key properties of 2-[5-[[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride?

2-[5-[[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride has a molecular weight of 482.01 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride is sourced from PubChem (CID 171350642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).