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

C11H10ClN5OS — CID 66284468

IUPAC7-[1-(5-chlorothiophen-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCC(Nc1cc2n[nH]c(=O)n2cn1)c1ccc(Cl)s1
InChIInChI=1S/C11H10ClN5OS/c1-6(7-2-3-8(12)19-7)14-9-4-10-15-16-11(18)17(10)5-13-9/h2-6,14H,1H3,(H,16,18)
InChIKeyMNKJBUHJOHISTH-UHFFFAOYSA-N
MW295.76 g/mol
LogP2.31
Rot. Bonds3

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

7-[1-(5-chlorothiophen-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66284468) has the molecular formula C11H10ClN5OS and a molecular weight of 295.76 g/mol. Its IUPAC name is 7-[1-(5-chlorothiophen-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[1-(5-chlorothiophen-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66284468
Molecular FormulaC11H10ClN5OS
Molecular Weight295.76 g/mol
Exact Mass295.03
IUPAC Name7-[1-(5-chlorothiophen-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCC(Nc1cc2n[nH]c(=O)n2cn1)c1ccc(Cl)s1
InChIInChI=1S/C11H10ClN5OS/c1-6(7-2-3-8(12)19-7)14-9-4-10-15-16-11(18)17(10)5-13-9/h2-6,14H,1H3,(H,16,18)
InChIKeyMNKJBUHJOHISTH-UHFFFAOYSA-N
XLogP2.31
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.76
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(5-chlorothiophen-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[1-(5-chlorothiophen-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66284468) is 7-[1-(5-chlorothiophen-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[1-(5-chlorothiophen-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[1-(5-chlorothiophen-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CC(Nc1cc2n[nH]c(=O)n2cn1)c1ccc(Cl)s1.
What is the InChIKey of 7-[1-(5-chlorothiophen-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is MNKJBUHJOHISTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5OS/c1-6(7-2-3-8(12)19-7)14-9-4-10-15-16-11(18)17(10)5-13-9/h2-6,14H,1H3,(H,16,18).
What are the key properties of 7-[1-(5-chlorothiophen-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[1-(5-chlorothiophen-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 295.76 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(5-chlorothiophen-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66284468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).