1-(4-propan-2-ylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid

C17H16N4O2 — CID 53489601

IUPAC1-(4-propan-2-ylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid
SMILESCC(C)c1ccc(-n2nnc(C(=O)O)c2-c2cccnc2)cc1
InChIInChI=1S/C17H16N4O2/c1-11(2)12-5-7-14(8-6-12)21-16(13-4-3-9-18-10-13)15(17(22)23)19-20-21/h3-11H,1-2H3,(H,22,23)
InChIKeyXXFNXXCJANLVRA-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.15
Rot. Bonds4

About 1-(4-propan-2-ylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid

1-(4-propan-2-ylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid (PubChem CID 53489601) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid
PubChem CID53489601
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name1-(4-propan-2-ylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid
SMILESCC(C)c1ccc(-n2nnc(C(=O)O)c2-c2cccnc2)cc1
InChIInChI=1S/C17H16N4O2/c1-11(2)12-5-7-14(8-6-12)21-16(13-4-3-9-18-10-13)15(17(22)23)19-20-21/h3-11H,1-2H3,(H,22,23)
InChIKeyXXFNXXCJANLVRA-UHFFFAOYSA-N
XLogP3.15
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(4-propan-2-ylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid (CID 53489601) is 1-(4-propan-2-ylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(4-propan-2-ylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid is CC(C)c1ccc(-n2nnc(C(=O)O)c2-c2cccnc2)cc1.
What is the InChIKey of 1-(4-propan-2-ylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid?
The InChIKey is XXFNXXCJANLVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-11(2)12-5-7-14(8-6-12)21-16(13-4-3-9-18-10-13)15(17(22)23)19-20-21/h3-11H,1-2H3,(H,22,23).
What are the key properties of 1-(4-propan-2-ylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid?
1-(4-propan-2-ylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid is sourced from PubChem (CID 53489601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).