5-(1-methylimidazol-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxylic acid

C12H13N7O2 — CID 103116382

IUPAC5-(1-methylimidazol-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxylic acid
SMILESCn1cc(Cn2nnc(C(=O)O)c2-c2nccn2C)cn1
InChIInChI=1S/C12H13N7O2/c1-17-4-3-13-11(17)10-9(12(20)21)15-16-19(10)7-8-5-14-18(2)6-8/h3-6H,7H2,1-2H3,(H,20,21)
InChIKeyCERWBYZYHMNOAT-UHFFFAOYSA-N
MW287.28 g/mol
LogP0.16
Rot. Bonds4

About 5-(1-methylimidazol-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxylic acid

5-(1-methylimidazol-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxylic acid (PubChem CID 103116382) has the molecular formula C12H13N7O2 and a molecular weight of 287.28 g/mol. Its IUPAC name is 5-(1-methylimidazol-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1-methylimidazol-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxylic acid
PubChem CID103116382
Molecular FormulaC12H13N7O2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name5-(1-methylimidazol-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxylic acid
SMILESCn1cc(Cn2nnc(C(=O)O)c2-c2nccn2C)cn1
InChIInChI=1S/C12H13N7O2/c1-17-4-3-13-11(17)10-9(12(20)21)15-16-19(10)7-8-5-14-18(2)6-8/h3-6H,7H2,1-2H3,(H,20,21)
InChIKeyCERWBYZYHMNOAT-UHFFFAOYSA-N
XLogP0.16
TPSA103.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-(1-methylimidazol-2-yl)-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid
CID 103116432
1-heptyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116060
1-(3-methoxy-3-methylbutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116570
1-(cyclopentylmethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116057
5-(1-methylimidazol-2-yl)-1-(2-methylpentyl)triazole-4-carboxylic acid
CID 103116179
1-(3-hydroxy-3-methylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115147
1-methyl-4-[(2-phenylimidazol-1-yl)methyl]pyrazole
CID 155917955
1-(3-amino-3-oxopropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115090
ethyl 1-(2-ethoxyethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
CID 103116657
ethyl 1-(4-hydroxybutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
CID 103116714
1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116546
ethyl 1-(3-fluoropropyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
CID 103116643

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylimidazol-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(1-methylimidazol-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxylic acid (CID 103116382) is 5-(1-methylimidazol-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(1-methylimidazol-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(1-methylimidazol-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxylic acid is Cn1cc(Cn2nnc(C(=O)O)c2-c2nccn2C)cn1.
What is the InChIKey of 5-(1-methylimidazol-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is CERWBYZYHMNOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N7O2/c1-17-4-3-13-11(17)10-9(12(20)21)15-16-19(10)7-8-5-14-18(2)6-8/h3-6H,7H2,1-2H3,(H,20,21).
What are the key properties of 5-(1-methylimidazol-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxylic acid?
5-(1-methylimidazol-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 287.28 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylimidazol-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103116382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).