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

C13H17N9S — CID 171344878

IUPAC2-[5-[(5-cyclopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1nnnc1Sc1cc(C2CC2)nc2ncnn12
InChIInChI=1S/C13H17N9S/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
InChIKeySQOWJXSXBUXWIO-UHFFFAOYSA-N
MW331.41 g/mol
LogP0.70
Rot. Bonds6

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

2-[5-[(5-cyclopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine (PubChem CID 171344878) has the molecular formula C13H17N9S and a molecular weight of 331.41 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.

Molecular Properties

Compound Name2-[5-[(5-cyclopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine
PubChem CID171344878
Molecular FormulaC13H17N9S
Molecular Weight331.41 g/mol
Exact Mass331.13
IUPAC Name2-[5-[(5-cyclopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1nnnc1Sc1cc(C2CC2)nc2ncnn12
InChIInChI=1S/C13H17N9S/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
InChIKeySQOWJXSXBUXWIO-UHFFFAOYSA-N
XLogP0.70
TPSA89.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 50.70
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?
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 (CID 171344878) is 2-[5-[(5-cyclopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine.
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?
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 is CN(C)CCn1nnnc1Sc1cc(C2CC2)nc2ncnn12.
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?
The InChIKey is SQOWJXSXBUXWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N9S/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.
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?
2-[5-[(5-cyclopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 331.41 g/mol, XLogP of 0.70, 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 is sourced from PubChem (CID 171344878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).