7-[[4-(1-aminopropyl)triazol-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C11H13N7OS — CID 106228127

IUPAC7-[[4-(1-aminopropyl)triazol-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCC(N)c1cn(Cc2cc(=O)n3ncsc3n2)nn1
InChIInChI=1S/C11H13N7OS/c1-2-8(12)9-5-17(16-15-9)4-7-3-10(19)18-11(14-7)20-6-13-18/h3,5-6,8H,2,4,12H2,1H3
InChIKeyXOBVSMQAWKAFQO-UHFFFAOYSA-N
MW291.34 g/mol
LogP0.20
Rot. Bonds4

About 7-[[4-(1-aminopropyl)triazol-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[[4-(1-aminopropyl)triazol-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 106228127) has the molecular formula C11H13N7OS and a molecular weight of 291.34 g/mol. Its IUPAC name is 7-[[4-(1-aminopropyl)triazol-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-(1-aminopropyl)triazol-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID106228127
Molecular FormulaC11H13N7OS
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC Name7-[[4-(1-aminopropyl)triazol-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCC(N)c1cn(Cc2cc(=O)n3ncsc3n2)nn1
InChIInChI=1S/C11H13N7OS/c1-2-8(12)9-5-17(16-15-9)4-7-3-10(19)18-11(14-7)20-6-13-18/h3,5-6,8H,2,4,12H2,1H3
InChIKeyXOBVSMQAWKAFQO-UHFFFAOYSA-N
XLogP0.20
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(1-aminopropyl)triazol-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-(1-aminopropyl)triazol-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 106228127) is 7-[[4-(1-aminopropyl)triazol-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-(1-aminopropyl)triazol-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-(1-aminopropyl)triazol-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCC(N)c1cn(Cc2cc(=O)n3ncsc3n2)nn1.
What is the InChIKey of 7-[[4-(1-aminopropyl)triazol-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is XOBVSMQAWKAFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N7OS/c1-2-8(12)9-5-17(16-15-9)4-7-3-10(19)18-11(14-7)20-6-13-18/h3,5-6,8H,2,4,12H2,1H3.
What are the key properties of 7-[[4-(1-aminopropyl)triazol-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[4-(1-aminopropyl)triazol-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 291.34 g/mol, XLogP of 0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(1-aminopropyl)triazol-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 106228127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).