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

C13H18ClN9S — CID 171344877

IUPAC2-[5-[(5-cyclopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride
SMILESCN(C)CCn1nnnc1Sc1cc(C2CC2)nc2ncnn12.Cl
InChIInChI=1S/C13H17N9S.ClH/c1-20(2)5-6-21-13(17-18-19-21)23-11-7-10(9-3-4-9)16-12-14-8-15-22(11)12;/h7-9H,3-6H2,1-2H3;1H
InChIKeyUWXIPTOZHXMCOJ-UHFFFAOYSA-N
MW367.87 g/mol
LogP1.12
Rot. Bonds6

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

2-[5-[(5-cyclopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride (PubChem CID 171344877) has the molecular formula C13H18ClN9S and a molecular weight of 367.87 g/mol. Its IUPAC name is 2-[5-[(5-cyclopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride.

Molecular Properties

Compound Name2-[5-[(5-cyclopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride
PubChem CID171344877
Molecular FormulaC13H18ClN9S
Molecular Weight367.87 g/mol
Exact Mass367.11
IUPAC Name2-[5-[(5-cyclopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride
SMILESCN(C)CCn1nnnc1Sc1cc(C2CC2)nc2ncnn12.Cl
InChIInChI=1S/C13H17N9S.ClH/c1-20(2)5-6-21-13(17-18-19-21)23-11-7-10(9-3-4-9)16-12-14-8-15-22(11)12;/h7-9H,3-6H2,1-2H3;1H
InChIKeyUWXIPTOZHXMCOJ-UHFFFAOYSA-N
XLogP1.12
TPSA89.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.87
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-cyclopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride?
The IUPAC name of 2-[5-[(5-cyclopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride (CID 171344877) is 2-[5-[(5-cyclopropyl-[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-[(5-cyclopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride?
The canonical SMILES for 2-[5-[(5-cyclopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride is CN(C)CCn1nnnc1Sc1cc(C2CC2)nc2ncnn12.Cl.
What is the InChIKey of 2-[5-[(5-cyclopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride?
The InChIKey is UWXIPTOZHXMCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N9S.ClH/c1-20(2)5-6-21-13(17-18-19-21)23-11-7-10(9-3-4-9)16-12-14-8-15-22(11)12;/h7-9H,3-6H2,1-2H3;1H.
What are the key properties of 2-[5-[(5-cyclopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride?
2-[5-[(5-cyclopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride has a molecular weight of 367.87 g/mol, XLogP of 1.12, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-cyclopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride is sourced from PubChem (CID 171344877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).