1-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid

C9H11N7O2S — CID 61296031

IUPAC1-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid
SMILESNc1cc(N)nc(SCCn2cc(C(=O)O)nn2)n1
InChIInChI=1S/C9H11N7O2S/c10-6-3-7(11)13-9(12-6)19-2-1-16-4-5(8(17)18)14-15-16/h3-4H,1-2H2,(H,17,18)(H4,10,11,12,13)
InChIKeyUZYMQVCLYLOEBH-UHFFFAOYSA-N
MW281.30 g/mol
LogP-0.28
Rot. Bonds5

About 1-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid

1-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid (PubChem CID 61296031) has the molecular formula C9H11N7O2S and a molecular weight of 281.30 g/mol. Its IUPAC name is 1-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid
PubChem CID61296031
Molecular FormulaC9H11N7O2S
Molecular Weight281.30 g/mol
Exact Mass281.07
IUPAC Name1-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid
SMILESNc1cc(N)nc(SCCn2cc(C(=O)O)nn2)n1
InChIInChI=1S/C9H11N7O2S/c10-6-3-7(11)13-9(12-6)19-2-1-16-4-5(8(17)18)14-15-16/h3-4H,1-2H2,(H,17,18)(H4,10,11,12,13)
InChIKeyUZYMQVCLYLOEBH-UHFFFAOYSA-N
XLogP-0.28
TPSA145.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid (CID 61296031) is 1-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid is Nc1cc(N)nc(SCCn2cc(C(=O)O)nn2)n1.
What is the InChIKey of 1-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid?
The InChIKey is UZYMQVCLYLOEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N7O2S/c10-6-3-7(11)13-9(12-6)19-2-1-16-4-5(8(17)18)14-15-16/h3-4H,1-2H2,(H,17,18)(H4,10,11,12,13).
What are the key properties of 1-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid?
1-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid has a molecular weight of 281.30 g/mol, XLogP of -0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 61296031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).