1-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]triazole-4-carboxylic acid

C11H9N5O3S — CID 43345684

IUPAC1-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCn2cnc3ccsc3c2=O)nn1
InChIInChI=1S/C11H9N5O3S/c17-10-9-7(1-4-20-9)12-6-15(10)2-3-16-5-8(11(18)19)13-14-16/h1,4-6H,2-3H2,(H,18,19)
InChIKeyVNOYZLNTRKOBAP-UHFFFAOYSA-N
MW291.29 g/mol
LogP0.45
Rot. Bonds4

About 1-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]triazole-4-carboxylic acid

1-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]triazole-4-carboxylic acid (PubChem CID 43345684) has the molecular formula C11H9N5O3S and a molecular weight of 291.29 g/mol. Its IUPAC name is 1-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]triazole-4-carboxylic acid
PubChem CID43345684
Molecular FormulaC11H9N5O3S
Molecular Weight291.29 g/mol
Exact Mass291.04
IUPAC Name1-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCn2cnc3ccsc3c2=O)nn1
InChIInChI=1S/C11H9N5O3S/c17-10-9-7(1-4-20-9)12-6-15(10)2-3-16-5-8(11(18)19)13-14-16/h1,4-6H,2-3H2,(H,18,19)
InChIKeyVNOYZLNTRKOBAP-UHFFFAOYSA-N
XLogP0.45
TPSA102.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]triazole-4-carboxylic acid (CID 43345684) is 1-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCn2cnc3ccsc3c2=O)nn1.
What is the InChIKey of 1-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]triazole-4-carboxylic acid?
The InChIKey is VNOYZLNTRKOBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O3S/c17-10-9-7(1-4-20-9)12-6-15(10)2-3-16-5-8(11(18)19)13-14-16/h1,4-6H,2-3H2,(H,18,19).
What are the key properties of 1-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]triazole-4-carboxylic acid?
1-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]triazole-4-carboxylic acid has a molecular weight of 291.29 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 43345684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).