5-(3-methylimidazol-4-yl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid

C12H11N7O2 — CID 103115508

IUPAC5-(3-methylimidazol-4-yl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid
SMILESCn1cncc1-c1c(C(=O)O)nnn1Cc1ncccn1
InChIInChI=1S/C12H11N7O2/c1-18-7-13-5-8(18)11-10(12(20)21)16-17-19(11)6-9-14-3-2-4-15-9/h2-5,7H,6H2,1H3,(H,20,21)
InChIKeyKAYSMIZCAHEIHU-UHFFFAOYSA-N
MW285.27 g/mol
LogP0.22
Rot. Bonds4

About 5-(3-methylimidazol-4-yl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid

5-(3-methylimidazol-4-yl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid (PubChem CID 103115508) has the molecular formula C12H11N7O2 and a molecular weight of 285.27 g/mol. Its IUPAC name is 5-(3-methylimidazol-4-yl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-methylimidazol-4-yl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid
PubChem CID103115508
Molecular FormulaC12H11N7O2
Molecular Weight285.27 g/mol
Exact Mass285.10
IUPAC Name5-(3-methylimidazol-4-yl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid
SMILESCn1cncc1-c1c(C(=O)O)nnn1Cc1ncccn1
InChIInChI=1S/C12H11N7O2/c1-18-7-13-5-8(18)11-10(12(20)21)16-17-19(11)6-9-14-3-2-4-15-9/h2-5,7H,6H2,1H3,(H,20,21)
InChIKeyKAYSMIZCAHEIHU-UHFFFAOYSA-N
XLogP0.22
TPSA111.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-(3-methylimidazol-4-yl)-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
CID 107052673
1-(3-hydroxy-3-methylbutyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
CID 103115550
5-(3-methylimidazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid
CID 103115530
1-[2-(carbamoylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
CID 103115502
5-(3-methylimidazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid
CID 103115594
1-[2-(methylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
CID 103115602
5-(3-methylimidazol-4-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
CID 103115581
1-(cyclohexylmethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
CID 103115560
1-[(3-methylimidazol-4-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642498
ethyl 5-(3-methylimidazol-4-yl)-1-pentyltriazole-4-carboxylate
CID 103115844
ethyl 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate
CID 103115903
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645158

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylimidazol-4-yl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(3-methylimidazol-4-yl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid (CID 103115508) is 5-(3-methylimidazol-4-yl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-methylimidazol-4-yl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(3-methylimidazol-4-yl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid is Cn1cncc1-c1c(C(=O)O)nnn1Cc1ncccn1.
What is the InChIKey of 5-(3-methylimidazol-4-yl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid?
The InChIKey is KAYSMIZCAHEIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N7O2/c1-18-7-13-5-8(18)11-10(12(20)21)16-17-19(11)6-9-14-3-2-4-15-9/h2-5,7H,6H2,1H3,(H,20,21).
What are the key properties of 5-(3-methylimidazol-4-yl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid?
5-(3-methylimidazol-4-yl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid has a molecular weight of 285.27 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylimidazol-4-yl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 103115508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).