7-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C11H12N6OS — CID 66283689

IUPAC7-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1csc(C(C)Nc2cc3n[nH]c(=O)n3cn2)n1
InChIInChI=1S/C11H12N6OS/c1-6-4-19-10(13-6)7(2)14-8-3-9-15-16-11(18)17(9)5-12-8/h3-5,7,14H,1-2H3,(H,16,18)
InChIKeyIDNFMHRJYZDNLC-UHFFFAOYSA-N
MW276.33 g/mol
LogP1.36
Rot. Bonds3

About 7-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66283689) has the molecular formula C11H12N6OS and a molecular weight of 276.33 g/mol. Its IUPAC name is 7-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66283689
Molecular FormulaC11H12N6OS
Molecular Weight276.33 g/mol
Exact Mass276.08
IUPAC Name7-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1csc(C(C)Nc2cc3n[nH]c(=O)n3cn2)n1
InChIInChI=1S/C11H12N6OS/c1-6-4-19-10(13-6)7(2)14-8-3-9-15-16-11(18)17(9)5-12-8/h3-5,7,14H,1-2H3,(H,16,18)
InChIKeyIDNFMHRJYZDNLC-UHFFFAOYSA-N
XLogP1.36
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66283689) is 7-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1csc(C(C)Nc2cc3n[nH]c(=O)n3cn2)n1.
What is the InChIKey of 7-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is IDNFMHRJYZDNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6OS/c1-6-4-19-10(13-6)7(2)14-8-3-9-15-16-11(18)17(9)5-12-8/h3-5,7,14H,1-2H3,(H,16,18).
What are the key properties of 7-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 276.33 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66283689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).