N,N-dimethyl-2-[5-[[5-methyl-2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride

C20H26ClN9S2 — CID 171346960

About N,N-dimethyl-2-[5-[[5-methyl-2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride

N,N-dimethyl-2-[5-[[5-methyl-2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride (PubChem CID 171346960) has the molecular formula C20H26ClN9S2 and a molecular weight of 492.08 g/mol. Its IUPAC name is N,N-dimethyl-2-[5-[[5-methyl-2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[5-[[5-methyl-2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride
• PubChem CID: 171346960
• Molecular Formula: C20H26ClN9S2
• Molecular Weight: 492.08 g/mol
• Exact Mass: 491.14
• IUPAC Name: N,N-dimethyl-2-[5-[[5-methyl-2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride
• SMILES: Cc1cc(Sc2nnnn2CCN(C)C)n2nc(SCCCc3ccccc3)nc2n1.Cl
• InChI: InChI=1S/C20H25N9S2.ClH/c1-15-14-17(31-20-23-25-26-28(20)12-11-27(2)3)29-18(21-15)22-19(24-29)30-13-7-10-16-8-5-4-6-9-16;/h4-6,8-9,14H,7,10-13H2,1-3H3;1H
• InChIKey: PGVZTIPLQYFOOL-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 89.92 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.08
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[5-[[5-methyl-2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride?

The IUPAC name of N,N-dimethyl-2-[5-[[5-methyl-2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride (CID 171346960) is N,N-dimethyl-2-[5-[[5-methyl-2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride.

What is the SMILES notation for N,N-dimethyl-2-[5-[[5-methyl-2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride?

The canonical SMILES for N,N-dimethyl-2-[5-[[5-methyl-2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride is Cc1cc(Sc2nnnn2CCN(C)C)n2nc(SCCCc3ccccc3)nc2n1.Cl.

What is the InChIKey of N,N-dimethyl-2-[5-[[5-methyl-2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride?

The InChIKey is PGVZTIPLQYFOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N9S2.ClH/c1-15-14-17(31-20-23-25-26-28(20)12-11-27(2)3)29-18(21-15)22-19(24-29)30-13-7-10-16-8-5-4-6-9-16;/h4-6,8-9,14H,7,10-13H2,1-3H3;1H.

What are the key properties of N,N-dimethyl-2-[5-[[5-methyl-2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride?

N,N-dimethyl-2-[5-[[5-methyl-2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride has a molecular weight of 492.08 g/mol, XLogP of 3.28, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[5-[[5-methyl-2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride is sourced from PubChem (CID 171346960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).