7-[(4,5-dimethylthiophen-2-yl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C12H13N5OS — CID 66282524

IUPAC7-[(4,5-dimethylthiophen-2-yl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(CNc2cc3n[nH]c(=O)n3cn2)sc1C
InChIInChI=1S/C12H13N5OS/c1-7-3-9(19-8(7)2)5-13-10-4-11-15-16-12(18)17(11)6-14-10/h3-4,6,13H,5H2,1-2H3,(H,16,18)
InChIKeyYUQIAWJYYKGWBZ-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.71
Rot. Bonds3

About 7-[(4,5-dimethylthiophen-2-yl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[(4,5-dimethylthiophen-2-yl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66282524) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is 7-[(4,5-dimethylthiophen-2-yl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[(4,5-dimethylthiophen-2-yl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66282524
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name7-[(4,5-dimethylthiophen-2-yl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(CNc2cc3n[nH]c(=O)n3cn2)sc1C
InChIInChI=1S/C12H13N5OS/c1-7-3-9(19-8(7)2)5-13-10-4-11-15-16-12(18)17(11)6-14-10/h3-4,6,13H,5H2,1-2H3,(H,16,18)
InChIKeyYUQIAWJYYKGWBZ-UHFFFAOYSA-N
XLogP1.71
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(4,5-dimethylthiophen-2-yl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[(4,5-dimethylthiophen-2-yl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66282524) is 7-[(4,5-dimethylthiophen-2-yl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[(4,5-dimethylthiophen-2-yl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[(4,5-dimethylthiophen-2-yl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1cc(CNc2cc3n[nH]c(=O)n3cn2)sc1C.
What is the InChIKey of 7-[(4,5-dimethylthiophen-2-yl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is YUQIAWJYYKGWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS/c1-7-3-9(19-8(7)2)5-13-10-4-11-15-16-12(18)17(11)6-14-10/h3-4,6,13H,5H2,1-2H3,(H,16,18).
What are the key properties of 7-[(4,5-dimethylthiophen-2-yl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[(4,5-dimethylthiophen-2-yl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 275.34 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4,5-dimethylthiophen-2-yl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66282524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).