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

C12H17N9S — CID 171343264

IUPAC2-[5-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine
SMILESCCc1cc(Sc2nnnn2CCN(C)C)n2ncnc2n1
InChIInChI=1S/C12H17N9S/c1-4-9-7-10(21-11(15-9)13-8-14-21)22-12-16-17-18-20(12)6-5-19(2)3/h7-8H,4-6H2,1-3H3
InChIKeyMUDYEWOLKXHCAL-UHFFFAOYSA-N
MW319.40 g/mol
LogP0.39
Rot. Bonds6

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

2-[5-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine (PubChem CID 171343264) has the molecular formula C12H17N9S and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-[5-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[5-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine
PubChem CID171343264
Molecular FormulaC12H17N9S
Molecular Weight319.40 g/mol
Exact Mass319.13
IUPAC Name2-[5-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine
SMILESCCc1cc(Sc2nnnn2CCN(C)C)n2ncnc2n1
InChIInChI=1S/C12H17N9S/c1-4-9-7-10(21-11(15-9)13-8-14-21)22-12-16-17-18-20(12)6-5-19(2)3/h7-8H,4-6H2,1-3H3
InChIKeyMUDYEWOLKXHCAL-UHFFFAOYSA-N
XLogP0.39
TPSA89.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[5-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine (CID 171343264) is 2-[5-[(5-ethyl-[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-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[5-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine is CCc1cc(Sc2nnnn2CCN(C)C)n2ncnc2n1.
What is the InChIKey of 2-[5-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is MUDYEWOLKXHCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N9S/c1-4-9-7-10(21-11(15-9)13-8-14-21)22-12-16-17-18-20(12)6-5-19(2)3/h7-8H,4-6H2,1-3H3.
What are the key properties of 2-[5-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine?
2-[5-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 319.40 g/mol, XLogP of 0.39, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 171343264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).