7-(1-thiophen-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C11H11N5OS — CID 66282324

IUPAC7-(1-thiophen-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCC(Nc1cc2n[nH]c(=O)n2cn1)c1ccsc1
InChIInChI=1S/C11H11N5OS/c1-7(8-2-3-18-5-8)13-9-4-10-14-15-11(17)16(10)6-12-9/h2-7,13H,1H3,(H,15,17)
InChIKeyMSGBVEYZYYAEES-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.65
Rot. Bonds3

About 7-(1-thiophen-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-(1-thiophen-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66282324) has the molecular formula C11H11N5OS and a molecular weight of 261.31 g/mol. Its IUPAC name is 7-(1-thiophen-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(1-thiophen-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66282324
Molecular FormulaC11H11N5OS
Molecular Weight261.31 g/mol
Exact Mass261.07
IUPAC Name7-(1-thiophen-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCC(Nc1cc2n[nH]c(=O)n2cn1)c1ccsc1
InChIInChI=1S/C11H11N5OS/c1-7(8-2-3-18-5-8)13-9-4-10-14-15-11(17)16(10)6-12-9/h2-7,13H,1H3,(H,15,17)
InChIKeyMSGBVEYZYYAEES-UHFFFAOYSA-N
XLogP1.65
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(1-thiophen-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(1-thiophen-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66282324) is 7-(1-thiophen-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(1-thiophen-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(1-thiophen-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CC(Nc1cc2n[nH]c(=O)n2cn1)c1ccsc1.
What is the InChIKey of 7-(1-thiophen-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is MSGBVEYZYYAEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5OS/c1-7(8-2-3-18-5-8)13-9-4-10-14-15-11(17)16(10)6-12-9/h2-7,13H,1H3,(H,15,17).
What are the key properties of 7-(1-thiophen-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(1-thiophen-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 261.31 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-thiophen-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66282324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).