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

C16H18ClN9S — CID 171348165

IUPACN,N-dimethyl-2-[5-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride
SMILESCN(C)CCn1nnnc1Sc1cc(-c2ccccc2)nc2ncnn12.Cl
InChIInChI=1S/C16H17N9S.ClH/c1-23(2)8-9-24-16(20-21-22-24)26-14-10-13(12-6-4-3-5-7-12)19-15-17-11-18-25(14)15;/h3-7,10-11H,8-9H2,1-2H3;1H
InChIKeySTTPQIQVBHXOSA-UHFFFAOYSA-N
MW403.90 g/mol
LogP1.91
Rot. Bonds6

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

N,N-dimethyl-2-[5-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride (PubChem CID 171348165) has the molecular formula C16H18ClN9S and a molecular weight of 403.90 g/mol. Its IUPAC name is N,N-dimethyl-2-[5-[(5-phenyl-[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-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride
PubChem CID171348165
Molecular FormulaC16H18ClN9S
Molecular Weight403.90 g/mol
Exact Mass403.11
IUPAC NameN,N-dimethyl-2-[5-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride
SMILESCN(C)CCn1nnnc1Sc1cc(-c2ccccc2)nc2ncnn12.Cl
InChIInChI=1S/C16H17N9S.ClH/c1-23(2)8-9-24-16(20-21-22-24)26-14-10-13(12-6-4-3-5-7-12)19-15-17-11-18-25(14)15;/h3-7,10-11H,8-9H2,1-2H3;1H
InChIKeySTTPQIQVBHXOSA-UHFFFAOYSA-N
XLogP1.91
TPSA89.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.90
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[5-[(5-phenyl-[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-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride (CID 171348165) is N,N-dimethyl-2-[5-[(5-phenyl-[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-phenyl-[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-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride is CN(C)CCn1nnnc1Sc1cc(-c2ccccc2)nc2ncnn12.Cl.
What is the InChIKey of N,N-dimethyl-2-[5-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride?
The InChIKey is STTPQIQVBHXOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N9S.ClH/c1-23(2)8-9-24-16(20-21-22-24)26-14-10-13(12-6-4-3-5-7-12)19-15-17-11-18-25(14)15;/h3-7,10-11H,8-9H2,1-2H3;1H.
What are the key properties of N,N-dimethyl-2-[5-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride?
N,N-dimethyl-2-[5-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride has a molecular weight of 403.90 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[5-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride is sourced from PubChem (CID 171348165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).