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

C19H24ClN9S2 — CID 171347355

IUPAC2-[5-[(2-benzylsulfanyl-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride
SMILESCCc1cc(Sc2nnnn2CCN(C)C)n2nc(SCc3ccccc3)nc2n1.Cl
InChIInChI=1S/C19H23N9S2.ClH/c1-4-15-12-16(30-19-22-24-25-27(19)11-10-26(2)3)28-17(20-15)21-18(23-28)29-13-14-8-6-5-7-9-14;/h5-9,12H,4,10-11,13H2,1-3H3;1H
InChIKeyATLVMCNQPSIYLW-UHFFFAOYSA-N
MW478.05 g/mol
LogP3.10
Rot. Bonds9

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

2-[5-[(2-benzylsulfanyl-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride (PubChem CID 171347355) has the molecular formula C19H24ClN9S2 and a molecular weight of 478.05 g/mol. Its IUPAC name is 2-[5-[(2-benzylsulfanyl-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride.

Molecular Properties

Compound Name2-[5-[(2-benzylsulfanyl-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride
PubChem CID171347355
Molecular FormulaC19H24ClN9S2
Molecular Weight478.05 g/mol
Exact Mass477.13
IUPAC Name2-[5-[(2-benzylsulfanyl-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride
SMILESCCc1cc(Sc2nnnn2CCN(C)C)n2nc(SCc3ccccc3)nc2n1.Cl
InChIInChI=1S/C19H23N9S2.ClH/c1-4-15-12-16(30-19-22-24-25-27(19)11-10-26(2)3)28-17(20-15)21-18(23-28)29-13-14-8-6-5-7-9-14;/h5-9,12H,4,10-11,13H2,1-3H3;1H
InChIKeyATLVMCNQPSIYLW-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-[5-[(2-benzylsulfanyl-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-benzylsulfanyl-5-ethyl-[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-benzylsulfanyl-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride (CID 171347355) is 2-[5-[(2-benzylsulfanyl-5-ethyl-[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-benzylsulfanyl-5-ethyl-[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-benzylsulfanyl-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride is CCc1cc(Sc2nnnn2CCN(C)C)n2nc(SCc3ccccc3)nc2n1.Cl.
What is the InChIKey of 2-[5-[(2-benzylsulfanyl-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride?
The InChIKey is ATLVMCNQPSIYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N9S2.ClH/c1-4-15-12-16(30-19-22-24-25-27(19)11-10-26(2)3)28-17(20-15)21-18(23-28)29-13-14-8-6-5-7-9-14;/h5-9,12H,4,10-11,13H2,1-3H3;1H.
What are the key properties of 2-[5-[(2-benzylsulfanyl-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride?
2-[5-[(2-benzylsulfanyl-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride has a molecular weight of 478.05 g/mol, XLogP of 3.10, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-benzylsulfanyl-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride is sourced from PubChem (CID 171347355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).