7-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C13H15N5OS — CID 66283492

IUPAC7-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1ccc(CC(C)Nc2cc3n[nH]c(=O)n3cn2)s1
InChIInChI=1S/C13H15N5OS/c1-8(5-10-4-3-9(2)20-10)15-11-6-12-16-17-13(19)18(12)7-14-11/h3-4,6-8,15H,5H2,1-2H3,(H,17,19)
InChIKeyMFONCQGFBPKIQD-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.83
Rot. Bonds4

About 7-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66283492) has the molecular formula C13H15N5OS and a molecular weight of 289.36 g/mol. Its IUPAC name is 7-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66283492
Molecular FormulaC13H15N5OS
Molecular Weight289.36 g/mol
Exact Mass289.10
IUPAC Name7-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1ccc(CC(C)Nc2cc3n[nH]c(=O)n3cn2)s1
InChIInChI=1S/C13H15N5OS/c1-8(5-10-4-3-9(2)20-10)15-11-6-12-16-17-13(19)18(12)7-14-11/h3-4,6-8,15H,5H2,1-2H3,(H,17,19)
InChIKeyMFONCQGFBPKIQD-UHFFFAOYSA-N
XLogP1.83
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66283492) is 7-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1ccc(CC(C)Nc2cc3n[nH]c(=O)n3cn2)s1.
What is the InChIKey of 7-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is MFONCQGFBPKIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS/c1-8(5-10-4-3-9(2)20-10)15-11-6-12-16-17-13(19)18(12)7-14-11/h3-4,6-8,15H,5H2,1-2H3,(H,17,19).
What are the key properties of 7-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 289.36 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66283492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).