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

C12H14N6OS — CID 114419848

IUPAC7-[[4-(1-aminoethyl)triazol-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(Cn3cc(C(C)N)nn3)cc(=O)n12
InChIInChI=1S/C12H14N6OS/c1-7-6-20-12-14-9(3-11(19)18(7)12)4-17-5-10(8(2)13)15-16-17/h3,5-6,8H,4,13H2,1-2H3
InChIKeyVEWCTHYIAUEASZ-UHFFFAOYSA-N
MW290.35 g/mol
LogP0.72
Rot. Bonds3

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

7-[[4-(1-aminoethyl)triazol-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 114419848) has the molecular formula C12H14N6OS and a molecular weight of 290.35 g/mol. Its IUPAC name is 7-[[4-(1-aminoethyl)triazol-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-(1-aminoethyl)triazol-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID114419848
Molecular FormulaC12H14N6OS
Molecular Weight290.35 g/mol
Exact Mass290.09
IUPAC Name7-[[4-(1-aminoethyl)triazol-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(Cn3cc(C(C)N)nn3)cc(=O)n12
InChIInChI=1S/C12H14N6OS/c1-7-6-20-12-14-9(3-11(19)18(7)12)4-17-5-10(8(2)13)15-16-17/h3,5-6,8H,4,13H2,1-2H3
InChIKeyVEWCTHYIAUEASZ-UHFFFAOYSA-N
XLogP0.72
TPSA91.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-[[4-(1-aminoethyl)triazol-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 114419977
7-(1-aminopropan-2-ylsulfanylmethyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 66219107
(2S)-2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]propanoic acid
CID 104876458
1-[1-[(4-methyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]ethanamine
CID 114419873
1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 51074744
7-[[4-(1-aminopropyl)triazol-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 106228127
3-methyl-7-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51245326
7-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17396980
1-[1-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]triazol-4-yl]ethanamine
CID 114419689
7-[(4-aminopiperidin-1-yl)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride
CID 119908930
7-(1-bromoethyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 58111437
7-[[5-(4-chlorophenyl)tetrazol-2-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46675170

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(1-aminoethyl)triazol-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-(1-aminoethyl)triazol-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 114419848) is 7-[[4-(1-aminoethyl)triazol-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-(1-aminoethyl)triazol-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-(1-aminoethyl)triazol-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1csc2nc(Cn3cc(C(C)N)nn3)cc(=O)n12.
What is the InChIKey of 7-[[4-(1-aminoethyl)triazol-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is VEWCTHYIAUEASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6OS/c1-7-6-20-12-14-9(3-11(19)18(7)12)4-17-5-10(8(2)13)15-16-17/h3,5-6,8H,4,13H2,1-2H3.
What are the key properties of 7-[[4-(1-aminoethyl)triazol-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-(1-aminoethyl)triazol-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 290.35 g/mol, XLogP of 0.72, 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]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 114419848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).