1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid

C8H7N5O2 — CID 62700532

IUPAC1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ncccn2)nn1
InChIInChI=1S/C8H7N5O2/c14-8(15)6-4-13(12-11-6)5-7-9-2-1-3-10-7/h1-4H,5H2,(H,14,15)
InChIKeyAWMBFVOHMOCURB-UHFFFAOYSA-N
MW205.18 g/mol
LogP-0.19
Rot. Bonds3

About 1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid

1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid (PubChem CID 62700532) has the molecular formula C8H7N5O2 and a molecular weight of 205.18 g/mol. Its IUPAC name is 1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid
PubChem CID62700532
Molecular FormulaC8H7N5O2
Molecular Weight205.18 g/mol
Exact Mass205.06
IUPAC Name1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ncccn2)nn1
InChIInChI=1S/C8H7N5O2/c14-8(15)6-4-13(12-11-6)5-7-9-2-1-3-10-7/h1-4H,5H2,(H,14,15)
InChIKeyAWMBFVOHMOCURB-UHFFFAOYSA-N
XLogP-0.19
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.18
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid (CID 62700532) is 1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid is O=C(O)c1cn(Cc2ncccn2)nn1.
What is the InChIKey of 1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid?
The InChIKey is AWMBFVOHMOCURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O2/c14-8(15)6-4-13(12-11-6)5-7-9-2-1-3-10-7/h1-4H,5H2,(H,14,15).
What are the key properties of 1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid?
1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid has a molecular weight of 205.18 g/mol, XLogP of -0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 62700532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).