5-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C15H20N6OS — CID 70710421

IUPAC5-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(CN(C)C(C)c3nc(C)sc3C)cc(=O)n2[nH]1
InChIInChI=1S/C15H20N6OS/c1-8(14-9(2)23-11(4)17-14)20(5)7-12-6-13(22)21-15(18-12)16-10(3)19-21/h6,8H,7H2,1-5H3,(H,16,18,19)
InChIKeySBENNRAYMSJLBW-UHFFFAOYSA-N
MW332.43 g/mol
LogP1.99
Rot. Bonds4

About 5-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 70710421) has the molecular formula C15H20N6OS and a molecular weight of 332.43 g/mol. Its IUPAC name is 5-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID70710421
Molecular FormulaC15H20N6OS
Molecular Weight332.43 g/mol
Exact Mass332.14
IUPAC Name5-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(CN(C)C(C)c3nc(C)sc3C)cc(=O)n2[nH]1
InChIInChI=1S/C15H20N6OS/c1-8(14-9(2)23-11(4)17-14)20(5)7-12-6-13(22)21-15(18-12)16-10(3)19-21/h6,8H,7H2,1-5H3,(H,16,18,19)
InChIKeySBENNRAYMSJLBW-UHFFFAOYSA-N
XLogP1.99
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 70710421) is 5-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc(CN(C)C(C)c3nc(C)sc3C)cc(=O)n2[nH]1.
What is the InChIKey of 5-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is SBENNRAYMSJLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6OS/c1-8(14-9(2)23-11(4)17-14)20(5)7-12-6-13(22)21-15(18-12)16-10(3)19-21/h6,8H,7H2,1-5H3,(H,16,18,19).
What are the key properties of 5-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 332.43 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 70710421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).