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

C11H12N6OS — CID 114419977

IUPAC7-[[4-(1-aminoethyl)triazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCC(N)c1cn(Cc2cc(=O)n3ccsc3n2)nn1
InChIInChI=1S/C11H12N6OS/c1-7(12)9-6-16(15-14-9)5-8-4-10(18)17-2-3-19-11(17)13-8/h2-4,6-7H,5,12H2,1H3
InChIKeyPUFCLJDYOAJHRG-UHFFFAOYSA-N
MW276.32 g/mol
LogP0.42
Rot. Bonds3

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

7-[[4-(1-aminoethyl)triazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 114419977) has the molecular formula C11H12N6OS and a molecular weight of 276.32 g/mol. Its IUPAC name is 7-[[4-(1-aminoethyl)triazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-(1-aminoethyl)triazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID114419977
Molecular FormulaC11H12N6OS
Molecular Weight276.32 g/mol
Exact Mass276.08
IUPAC Name7-[[4-(1-aminoethyl)triazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCC(N)c1cn(Cc2cc(=O)n3ccsc3n2)nn1
InChIInChI=1S/C11H12N6OS/c1-7(12)9-6-16(15-14-9)5-8-4-10(18)17-2-3-19-11(17)13-8/h2-4,6-7H,5,12H2,1H3
InChIKeyPUFCLJDYOAJHRG-UHFFFAOYSA-N
XLogP0.42
TPSA91.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-[[4-(1-aminoethyl)triazol-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 114419848
7-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 55067091
7-(3-aminobutylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 66232840
7-[[4-(1-aminopropyl)triazol-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 106228127
3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
CID 66137594
7-(methylaminomethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 127002284
7-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 79410044
7-[(4-aminopiperidin-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride
CID 119908074
7-[[2-hydroxypropyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 62332981
3-[4-(1-aminoethyl)triazol-1-yl]-N-propan-2-ylpropanamide
CID 114420013
1-[1-[(4-methyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]ethanamine
CID 114419873
7-[[2-aminoethyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 62686087

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(1-aminoethyl)triazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-(1-aminoethyl)triazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 114419977) is 7-[[4-(1-aminoethyl)triazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-(1-aminoethyl)triazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-(1-aminoethyl)triazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CC(N)c1cn(Cc2cc(=O)n3ccsc3n2)nn1.
What is the InChIKey of 7-[[4-(1-aminoethyl)triazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is PUFCLJDYOAJHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6OS/c1-7(12)9-6-16(15-14-9)5-8-4-10(18)17-2-3-19-11(17)13-8/h2-4,6-7H,5,12H2,1H3.
What are the key properties of 7-[[4-(1-aminoethyl)triazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-(1-aminoethyl)triazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 276.32 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(1-aminoethyl)triazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 114419977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).