3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine

C9H9N7S — CID 43213368

IUPAC3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCc2cn3cccnc3n2)n[nH]1
InChIInChI=1S/C9H9N7S/c10-7-13-9(15-14-7)17-5-6-4-16-3-1-2-11-8(16)12-6/h1-4H,5H2,(H3,10,13,14,15)
InChIKeyDQOLANVTGXZXJJ-UHFFFAOYSA-N
MW247.29 g/mol
LogP0.72
Rot. Bonds3

About 3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine

3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine (PubChem CID 43213368) has the molecular formula C9H9N7S and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
PubChem CID43213368
Molecular FormulaC9H9N7S
Molecular Weight247.29 g/mol
Exact Mass247.06
IUPAC Name3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCc2cn3cccnc3n2)n[nH]1
InChIInChI=1S/C9H9N7S/c10-7-13-9(15-14-7)17-5-6-4-16-3-1-2-11-8(16)12-6/h1-4H,5H2,(H3,10,13,14,15)
InChIKeyDQOLANVTGXZXJJ-UHFFFAOYSA-N
XLogP0.72
TPSA97.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine (CID 43213368) is 3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine is Nc1nc(SCc2cn3cccnc3n2)n[nH]1.
What is the InChIKey of 3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is DQOLANVTGXZXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N7S/c10-7-13-9(15-14-7)17-5-6-4-16-3-1-2-11-8(16)12-6/h1-4H,5H2,(H3,10,13,14,15).
What are the key properties of 3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 247.29 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 43213368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).