1-[(3-methylimidazol-4-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid

C13H12N6O2 — CID 102642498

IUPAC1-[(3-methylimidazol-4-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
SMILESCn1cncc1Cn1nnc(C(=O)O)c1-c1cccnc1
InChIInChI=1S/C13H12N6O2/c1-18-8-15-6-10(18)7-19-12(9-3-2-4-14-5-9)11(13(20)21)16-17-19/h2-6,8H,7H2,1H3,(H,20,21)
InChIKeyCTSYYNMZRKSVRJ-UHFFFAOYSA-N
MW284.28 g/mol
LogP0.82
Rot. Bonds4

About 1-[(3-methylimidazol-4-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid

1-[(3-methylimidazol-4-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid (PubChem CID 102642498) has the molecular formula C13H12N6O2 and a molecular weight of 284.28 g/mol. Its IUPAC name is 1-[(3-methylimidazol-4-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methylimidazol-4-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
PubChem CID102642498
Molecular FormulaC13H12N6O2
Molecular Weight284.28 g/mol
Exact Mass284.10
IUPAC Name1-[(3-methylimidazol-4-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
SMILESCn1cncc1Cn1nnc(C(=O)O)c1-c1cccnc1
InChIInChI=1S/C13H12N6O2/c1-18-8-15-6-10(18)7-19-12(9-3-2-4-14-5-9)11(13(20)21)16-17-19/h2-6,8H,7H2,1H3,(H,20,21)
InChIKeyCTSYYNMZRKSVRJ-UHFFFAOYSA-N
XLogP0.82
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642471
1-[(2,4-dimethylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 56769020
1-(cyanomethyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 82206349
5-pyridin-3-yl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid
CID 102642421
1-[3-(ethylamino)-3-oxopropyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642507
5-(3-methylimidazol-4-yl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid
CID 103115508
1-[2-(azetidin-1-yl)-2-oxoethyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642392
1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642491
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645158
5-(3-methylimidazol-4-yl)-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
CID 107052673
1-(oxolan-3-ylmethyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642508
1-(3-hydroxy-3-methylbutyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
CID 103115550

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylimidazol-4-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[(3-methylimidazol-4-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid (CID 102642498) is 1-[(3-methylimidazol-4-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-methylimidazol-4-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-methylimidazol-4-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid is Cn1cncc1Cn1nnc(C(=O)O)c1-c1cccnc1.
What is the InChIKey of 1-[(3-methylimidazol-4-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid?
The InChIKey is CTSYYNMZRKSVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2/c1-18-8-15-6-10(18)7-19-12(9-3-2-4-14-5-9)11(13(20)21)16-17-19/h2-6,8H,7H2,1H3,(H,20,21).
What are the key properties of 1-[(3-methylimidazol-4-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid?
1-[(3-methylimidazol-4-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid has a molecular weight of 284.28 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylimidazol-4-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid is sourced from PubChem (CID 102642498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).