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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Related Compounds

1-(4-chlorophenyl)-N-propan-2-yl-5-pyridin-3-yltriazole-4-carboxamide
CID 53037091
1-(3-chloro-2-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 94940605
1,5-diphenyltriazole-4-carboxylic acid
CID 7009913
1-(2-methoxyphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 56768698
1-(4-chlorophenyl)-N-[(2R)-4-phenylbutan-2-yl]-5-pyridin-3-yltriazole-4-carboxamide
CID 51894055
[1-(4-chlorophenyl)-5-pyridin-3-yltriazol-4-yl]-thiomorpholin-4-ylmethanone
CID 53037097
1-(4-phenoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 53335493
N-benzyl-1-(4-methylsulfanylphenyl)-5-pyridin-3-yltriazole-4-carboxamide
CID 53125258
1-(4-propan-2-ylphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid
CID 97036232
1-(4-chlorophenyl)-N-(3-ethoxypropyl)-5-pyridin-3-yltriazole-4-carboxamide
CID 53125132
1-(4-chlorophenyl)-N-[(3-methylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide
CID 53332549
5-phenyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197634

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).