3-pyrimidin-4-yltriazole-4-carboxylic acid

C7H5N5O2 — CID 96624805

IUPAC3-pyrimidin-4-yltriazole-4-carboxylic acid
SMILESO=C(O)c1cnnn1-c1ccncn1
InChIInChI=1S/C7H5N5O2/c13-7(14)5-3-10-11-12(5)6-1-2-8-4-9-6/h1-4H,(H,13,14)
InChIKeySWMJVUOTBLIUDM-UHFFFAOYSA-N
MW191.15 g/mol
LogP-0.24
Rot. Bonds2

About 3-pyrimidin-4-yltriazole-4-carboxylic acid

3-pyrimidin-4-yltriazole-4-carboxylic acid (PubChem CID 96624805) has the molecular formula C7H5N5O2 and a molecular weight of 191.15 g/mol. Its IUPAC name is 3-pyrimidin-4-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-pyrimidin-4-yltriazole-4-carboxylic acid
PubChem CID96624805
Molecular FormulaC7H5N5O2
Molecular Weight191.15 g/mol
Exact Mass191.04
IUPAC Name3-pyrimidin-4-yltriazole-4-carboxylic acid
SMILESO=C(O)c1cnnn1-c1ccncn1
InChIInChI=1S/C7H5N5O2/c13-7(14)5-3-10-11-12(5)6-1-2-8-4-9-6/h1-4H,(H,13,14)
InChIKeySWMJVUOTBLIUDM-UHFFFAOYSA-N
XLogP-0.24
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.15
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-pyrimidin-4-yltriazole-4-carboxylic acid?
The IUPAC name of 3-pyrimidin-4-yltriazole-4-carboxylic acid (CID 96624805) is 3-pyrimidin-4-yltriazole-4-carboxylic acid.
What is the SMILES notation for 3-pyrimidin-4-yltriazole-4-carboxylic acid?
The canonical SMILES for 3-pyrimidin-4-yltriazole-4-carboxylic acid is O=C(O)c1cnnn1-c1ccncn1.
What is the InChIKey of 3-pyrimidin-4-yltriazole-4-carboxylic acid?
The InChIKey is SWMJVUOTBLIUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N5O2/c13-7(14)5-3-10-11-12(5)6-1-2-8-4-9-6/h1-4H,(H,13,14).
What are the key properties of 3-pyrimidin-4-yltriazole-4-carboxylic acid?
3-pyrimidin-4-yltriazole-4-carboxylic acid has a molecular weight of 191.15 g/mol, XLogP of -0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-4-yltriazole-4-carboxylic acid is sourced from PubChem (CID 96624805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).