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

C19H24ClN9S2 — CID 171350929

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

N,N-dimethyl-2-[5-[[5-methyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride (PubChem CID 171350929) has the molecular formula C19H24ClN9S2 and a molecular weight of 478.05 g/mol. Its IUPAC name is N,N-dimethyl-2-[5-[[5-methyl-2-[(4-methylphenyl)methylsulfanyl]-[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-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride
• PubChem CID: 171350929
• Molecular Formula: C19H24ClN9S2
• Molecular Weight: 478.05 g/mol
• Exact Mass: 477.13
• IUPAC Name: N,N-dimethyl-2-[5-[[5-methyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride
• SMILES: Cc1ccc(CSc2nc3nc(C)cc(Sc4nnnn4CCN(C)C)n3n2)cc1.Cl
• InChI: InChI=1S/C19H23N9S2.ClH/c1-13-5-7-15(8-6-13)12-29-18-21-17-20-14(2)11-16(28(17)23-18)30-19-22-24-25-27(19)10-9-26(3)4;/h5-8,11H,9-10,12H2,1-4H3;1H
• InChIKey: KZXRIENPDGMNTG-UHFFFAOYSA-N
• XLogP: 3.15
• 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	478.05
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[5-[[5-methyl-2-[(4-methylphenyl)methylsulfanyl]-[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-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride (CID 171350929) is N,N-dimethyl-2-[5-[[5-methyl-2-[(4-methylphenyl)methylsulfanyl]-[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-[(4-methylphenyl)methylsulfanyl]-[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-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride is Cc1ccc(CSc2nc3nc(C)cc(Sc4nnnn4CCN(C)C)n3n2)cc1.Cl.

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

The InChIKey is KZXRIENPDGMNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N9S2.ClH/c1-13-5-7-15(8-6-13)12-29-18-21-17-20-14(2)11-16(28(17)23-18)30-19-22-24-25-27(19)10-9-26(3)4;/h5-8,11H,9-10,12H2,1-4H3;1H.

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

N,N-dimethyl-2-[5-[[5-methyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride has a molecular weight of 478.05 g/mol, XLogP of 3.15, 8 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-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride is sourced from PubChem (CID 171350929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).