N,N-dimethyl-2-[5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyltetrazol-1-yl]ethanamine;hydrochloride

C12H17ClN8S — CID 171353297

IUPACN,N-dimethyl-2-[5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyltetrazol-1-yl]ethanamine;hydrochloride
SMILESCc1cc(Sc2nnnn2CCN(C)C)n2nccc2n1.Cl
InChIInChI=1S/C12H16N8S.ClH/c1-9-8-11(20-10(14-9)4-5-13-20)21-12-15-16-17-19(12)7-6-18(2)3;/h4-5,8H,6-7H2,1-3H3;1H
InChIKeySQWXMCYKNQILOQ-UHFFFAOYSA-N
MW340.84 g/mol
LogP1.16
Rot. Bonds5

About N,N-dimethyl-2-[5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyltetrazol-1-yl]ethanamine;hydrochloride

N,N-dimethyl-2-[5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyltetrazol-1-yl]ethanamine;hydrochloride (PubChem CID 171353297) has the molecular formula C12H17ClN8S and a molecular weight of 340.84 g/mol. Its IUPAC name is N,N-dimethyl-2-[5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyltetrazol-1-yl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-2-[5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyltetrazol-1-yl]ethanamine;hydrochloride
PubChem CID171353297
Molecular FormulaC12H17ClN8S
Molecular Weight340.84 g/mol
Exact Mass340.10
IUPAC NameN,N-dimethyl-2-[5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyltetrazol-1-yl]ethanamine;hydrochloride
SMILESCc1cc(Sc2nnnn2CCN(C)C)n2nccc2n1.Cl
InChIInChI=1S/C12H16N8S.ClH/c1-9-8-11(20-10(14-9)4-5-13-20)21-12-15-16-17-19(12)7-6-18(2)3;/h4-5,8H,6-7H2,1-3H3;1H
InChIKeySQWXMCYKNQILOQ-UHFFFAOYSA-N
XLogP1.16
TPSA77.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyltetrazol-1-yl]ethanamine;hydrochloride?
The IUPAC name of N,N-dimethyl-2-[5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyltetrazol-1-yl]ethanamine;hydrochloride (CID 171353297) is N,N-dimethyl-2-[5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyltetrazol-1-yl]ethanamine;hydrochloride.
What is the SMILES notation for N,N-dimethyl-2-[5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyltetrazol-1-yl]ethanamine;hydrochloride?
The canonical SMILES for N,N-dimethyl-2-[5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyltetrazol-1-yl]ethanamine;hydrochloride is Cc1cc(Sc2nnnn2CCN(C)C)n2nccc2n1.Cl.
What is the InChIKey of N,N-dimethyl-2-[5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyltetrazol-1-yl]ethanamine;hydrochloride?
The InChIKey is SQWXMCYKNQILOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N8S.ClH/c1-9-8-11(20-10(14-9)4-5-13-20)21-12-15-16-17-19(12)7-6-18(2)3;/h4-5,8H,6-7H2,1-3H3;1H.
What are the key properties of N,N-dimethyl-2-[5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyltetrazol-1-yl]ethanamine;hydrochloride?
N,N-dimethyl-2-[5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyltetrazol-1-yl]ethanamine;hydrochloride has a molecular weight of 340.84 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyltetrazol-1-yl]ethanamine;hydrochloride is sourced from PubChem (CID 171353297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).