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

C15H22ClN9S2 — CID 171352958

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

2-[5-[[2-(cyclopropylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride (PubChem CID 171352958) has the molecular formula C15H22ClN9S2 and a molecular weight of 427.99 g/mol. Its IUPAC name is 2-[5-[[2-(cyclopropylmethylsulfanyl)-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-(cyclopropylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride
• PubChem CID: 171352958
• Molecular Formula: C15H22ClN9S2
• Molecular Weight: 427.99 g/mol
• Exact Mass: 427.11
• IUPAC Name: 2-[5-[[2-(cyclopropylmethylsulfanyl)-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(SCC3CC3)nc2n1.Cl
• InChI: InChI=1S/C15H21N9S2.ClH/c1-10-8-12(26-15-18-20-21-23(15)7-6-22(2)3)24-13(16-10)17-14(19-24)25-9-11-4-5-11;/h8,11H,4-7,9H2,1-3H3;1H
• InChIKey: VXRNQBIFXQDZHX-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 89.92 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.99
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-(cyclopropylmethylsulfanyl)-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-(cyclopropylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride (CID 171352958) is 2-[5-[[2-(cyclopropylmethylsulfanyl)-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-(cyclopropylmethylsulfanyl)-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-(cyclopropylmethylsulfanyl)-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(SCC3CC3)nc2n1.Cl.

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

The InChIKey is VXRNQBIFXQDZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N9S2.ClH/c1-10-8-12(26-15-18-20-21-23(15)7-6-22(2)3)24-13(16-10)17-14(19-24)25-9-11-4-5-11;/h8,11H,4-7,9H2,1-3H3;1H.

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

2-[5-[[2-(cyclopropylmethylsulfanyl)-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 427.99 g/mol, XLogP of 2.06, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[2-(cyclopropylmethylsulfanyl)-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 171352958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).