5-(3-aminobutylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C10H15N5OS — CID 66232342

IUPAC5-(3-aminobutylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(N)CCSCc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C10H15N5OS/c1-7(11)2-3-17-5-8-4-9(16)15-10(14-8)12-6-13-15/h4,6-7H,2-3,5,11H2,1H3,(H,12,13,14)
InChIKeyPNHQYJSLUJHOPZ-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.39
Rot. Bonds5

About 5-(3-aminobutylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-(3-aminobutylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 66232342) has the molecular formula C10H15N5OS and a molecular weight of 253.33 g/mol. Its IUPAC name is 5-(3-aminobutylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(3-aminobutylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID66232342
Molecular FormulaC10H15N5OS
Molecular Weight253.33 g/mol
Exact Mass253.10
IUPAC Name5-(3-aminobutylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(N)CCSCc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C10H15N5OS/c1-7(11)2-3-17-5-8-4-9(16)15-10(14-8)12-6-13-15/h4,6-7H,2-3,5,11H2,1H3,(H,12,13,14)
InChIKeyPNHQYJSLUJHOPZ-UHFFFAOYSA-N
XLogP0.39
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminobutylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(3-aminobutylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 66232342) is 5-(3-aminobutylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(3-aminobutylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(3-aminobutylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CC(N)CCSCc1cc(=O)n2[nH]cnc2n1.
What is the InChIKey of 5-(3-aminobutylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is PNHQYJSLUJHOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5OS/c1-7(11)2-3-17-5-8-4-9(16)15-10(14-8)12-6-13-15/h4,6-7H,2-3,5,11H2,1H3,(H,12,13,14).
What are the key properties of 5-(3-aminobutylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(3-aminobutylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 253.33 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminobutylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 66232342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).