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

C18H22ClN9S2 — CID 171343510

IUPAC2-[5-[(2-benzylsulfanyl-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/C18H21N9S2.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;/h4-8,11H,9-10,12H2,1-3H3;1H
InChIKeyVVHZLQATIKRPKU-UHFFFAOYSA-N
MW464.02 g/mol
LogP2.85
Rot. Bonds8

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

2-[5-[(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride (PubChem CID 171343510) has the molecular formula C18H22ClN9S2 and a molecular weight of 464.02 g/mol. Its IUPAC name is 2-[5-[(2-benzylsulfanyl-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-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride
PubChem CID171343510
Molecular FormulaC18H22ClN9S2
Molecular Weight464.02 g/mol
Exact Mass463.11
IUPAC Name2-[5-[(2-benzylsulfanyl-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/C18H21N9S2.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;/h4-8,11H,9-10,12H2,1-3H3;1H
InChIKeyVVHZLQATIKRPKU-UHFFFAOYSA-N
XLogP2.85
TPSA89.92 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.02
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-[5-[(2-benzylsulfanyl-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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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-benzylsulfanyl-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-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride (CID 171343510) is 2-[5-[(2-benzylsulfanyl-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-benzylsulfanyl-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-benzylsulfanyl-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-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride?
The InChIKey is VVHZLQATIKRPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N9S2.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;/h4-8,11H,9-10,12H2,1-3H3;1H.
What are the key properties of 2-[5-[(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride?
2-[5-[(2-benzylsulfanyl-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 464.02 g/mol, XLogP of 2.85, 8 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-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride is sourced from PubChem (CID 171343510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).