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

C19H24ClN9S2 — CID 171342389

IUPACN,N-dimethyl-2-[5-[[5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride
SMILESCc1cc(Sc2nnnn2CCN(C)C)n2nc(SCCc3ccccc3)nc2n1.Cl
InChIInChI=1S/C19H23N9S2.ClH/c1-14-13-16(30-19-22-24-25-27(19)11-10-26(2)3)28-17(20-14)21-18(23-28)29-12-9-15-7-5-4-6-8-15;/h4-8,13H,9-12H2,1-3H3;1H
InChIKeyVUJJIJRQNHOXSO-UHFFFAOYSA-N
MW478.05 g/mol
LogP2.89
Rot. Bonds9

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

N,N-dimethyl-2-[5-[[5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride (PubChem CID 171342389) 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-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-2-[5-[[5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride
PubChem CID171342389
Molecular FormulaC19H24ClN9S2
Molecular Weight478.05 g/mol
Exact Mass477.13
IUPAC NameN,N-dimethyl-2-[5-[[5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride
SMILESCc1cc(Sc2nnnn2CCN(C)C)n2nc(SCCc3ccccc3)nc2n1.Cl
InChIInChI=1S/C19H23N9S2.ClH/c1-14-13-16(30-19-22-24-25-27(19)11-10-26(2)3)28-17(20-14)21-18(23-28)29-12-9-15-7-5-4-6-8-15;/h4-8,13H,9-12H2,1-3H3;1H
InChIKeyVUJJIJRQNHOXSO-UHFFFAOYSA-N
XLogP2.89
TPSA89.92 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.05
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze N,N-dimethyl-2-[5-[[5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[5-[[5-methyl-2-(2-phenylethylsulfanyl)-[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-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride (CID 171342389) is N,N-dimethyl-2-[5-[[5-methyl-2-(2-phenylethylsulfanyl)-[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-(2-phenylethylsulfanyl)-[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-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride is Cc1cc(Sc2nnnn2CCN(C)C)n2nc(SCCc3ccccc3)nc2n1.Cl.
What is the InChIKey of N,N-dimethyl-2-[5-[[5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride?
The InChIKey is VUJJIJRQNHOXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N9S2.ClH/c1-14-13-16(30-19-22-24-25-27(19)11-10-26(2)3)28-17(20-14)21-18(23-28)29-12-9-15-7-5-4-6-8-15;/h4-8,13H,9-12H2,1-3H3;1H.
What are the key properties of N,N-dimethyl-2-[5-[[5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride?
N,N-dimethyl-2-[5-[[5-methyl-2-(2-phenylethylsulfanyl)-[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 2.89, 9 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-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride is sourced from PubChem (CID 171342389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).