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

C14H18ClN9S2 — CID 171343314

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

N,N-dimethyl-2-[5-[(5-methyl-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride (PubChem CID 171343314) has the molecular formula C14H18ClN9S2 and a molecular weight of 411.95 g/mol. Its IUPAC name is N,N-dimethyl-2-[5-[(5-methyl-2-prop-2-ynylsulfanyl-[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-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride
• PubChem CID: 171343314
• Molecular Formula: C14H18ClN9S2
• Molecular Weight: 411.95 g/mol
• Exact Mass: 411.08
• IUPAC Name: N,N-dimethyl-2-[5-[(5-methyl-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride
• SMILES: C#CCSc1nc2nc(C)cc(Sc3nnnn3CCN(C)C)n2n1.Cl
• InChI: InChI=1S/C14H17N9S2.ClH/c1-5-8-24-13-16-12-15-10(2)9-11(23(12)18-13)25-14-17-19-20-22(14)7-6-21(3)4;/h1,9H,6-8H2,2-4H3;1H
• InChIKey: QZVCASZUNSTKGV-UHFFFAOYSA-N
• XLogP: 1.28
• TPSA: 89.92 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.95
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[5-[(5-methyl-2-prop-2-ynylsulfanyl-[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-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride (CID 171343314) is N,N-dimethyl-2-[5-[(5-methyl-2-prop-2-ynylsulfanyl-[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-prop-2-ynylsulfanyl-[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-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride is C#CCSc1nc2nc(C)cc(Sc3nnnn3CCN(C)C)n2n1.Cl.

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

The InChIKey is QZVCASZUNSTKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N9S2.ClH/c1-5-8-24-13-16-12-15-10(2)9-11(23(12)18-13)25-14-17-19-20-22(14)7-6-21(3)4;/h1,9H,6-8H2,2-4H3;1H.

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

N,N-dimethyl-2-[5-[(5-methyl-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride has a molecular weight of 411.95 g/mol, XLogP of 1.28, 7 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-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride is sourced from PubChem (CID 171343314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).