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

C18H28ClN9S2 — CID 171342027

IUPAC2-[5-[[2-(cyclohexylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride
SMILESCc1cc(Sc2nnnn2CCN(C)C)n2nc(SCC3CCCCC3)nc2n1.Cl
InChIInChI=1S/C18H27N9S2.ClH/c1-13-11-15(29-18-21-23-24-26(18)10-9-25(2)3)27-16(19-13)20-17(22-27)28-12-14-7-5-4-6-8-14;/h11,14H,4-10,12H2,1-3H3;1H
InChIKeyIYXKGMYBHQNXNU-UHFFFAOYSA-N
MW470.07 g/mol
LogP3.23
Rot. Bonds8

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

2-[5-[[2-(cyclohexylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride (PubChem CID 171342027) has the molecular formula C18H28ClN9S2 and a molecular weight of 470.07 g/mol. Its IUPAC name is 2-[5-[[2-(cyclohexylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride.

Molecular Properties

Compound Name2-[5-[[2-(cyclohexylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride
PubChem CID171342027
Molecular FormulaC18H28ClN9S2
Molecular Weight470.07 g/mol
Exact Mass469.16
IUPAC Name2-[5-[[2-(cyclohexylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride
SMILESCc1cc(Sc2nnnn2CCN(C)C)n2nc(SCC3CCCCC3)nc2n1.Cl
InChIInChI=1S/C18H27N9S2.ClH/c1-13-11-15(29-18-21-23-24-26(18)10-9-25(2)3)27-16(19-13)20-17(22-27)28-12-14-7-5-4-6-8-14;/h11,14H,4-10,12H2,1-3H3;1H
InChIKeyIYXKGMYBHQNXNU-UHFFFAOYSA-N
XLogP3.23
TPSA89.92 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.07
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

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Related Compounds

CID 171342389
CID 171342389
CID 171343314
CID 171343314
CID 171343510
CID 171343510
CID 171343659
CID 171343659
CID 171344877
CID 171344877
CID 171346960
CID 171346960
CID 171347355
CID 171347355
CID 171348080
CID 171348080
CID 171348824
CID 171348824
CID 171350642
CID 171350642
CID 171350929
CID 171350929
CID 171352494
CID 171352494

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-(cyclohexylmethylsulfanyl)-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-(cyclohexylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride (CID 171342027) is 2-[5-[[2-(cyclohexylmethylsulfanyl)-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-(cyclohexylmethylsulfanyl)-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-(cyclohexylmethylsulfanyl)-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(SCC3CCCCC3)nc2n1.Cl.
What is the InChIKey of 2-[5-[[2-(cyclohexylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride?
The InChIKey is IYXKGMYBHQNXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N9S2.ClH/c1-13-11-15(29-18-21-23-24-26(18)10-9-25(2)3)27-16(19-13)20-17(22-27)28-12-14-7-5-4-6-8-14;/h11,14H,4-10,12H2,1-3H3;1H.
What are the key properties of 2-[5-[[2-(cyclohexylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride?
2-[5-[[2-(cyclohexylmethylsulfanyl)-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 470.07 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-(cyclohexylmethylsulfanyl)-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 171342027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).