5-(1-methylimidazol-2-yl)-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid

C11H10N6O3 — CID 103116432

IUPAC5-(1-methylimidazol-2-yl)-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid
SMILESCn1ccnc1-c1c(C(=O)O)nnn1Cc1ccno1
InChIInChI=1S/C11H10N6O3/c1-16-5-4-12-10(16)9-8(11(18)19)14-15-17(9)6-7-2-3-13-20-7/h2-5H,6H2,1H3,(H,18,19)
InChIKeyFEHLOIBITXIACY-UHFFFAOYSA-N
MW274.24 g/mol
LogP0.41
Rot. Bonds4

About 5-(1-methylimidazol-2-yl)-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid

5-(1-methylimidazol-2-yl)-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid (PubChem CID 103116432) has the molecular formula C11H10N6O3 and a molecular weight of 274.24 g/mol. Its IUPAC name is 5-(1-methylimidazol-2-yl)-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1-methylimidazol-2-yl)-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid
PubChem CID103116432
Molecular FormulaC11H10N6O3
Molecular Weight274.24 g/mol
Exact Mass274.08
IUPAC Name5-(1-methylimidazol-2-yl)-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid
SMILESCn1ccnc1-c1c(C(=O)O)nnn1Cc1ccno1
InChIInChI=1S/C11H10N6O3/c1-16-5-4-12-10(16)9-8(11(18)19)14-15-17(9)6-7-2-3-13-20-7/h2-5H,6H2,1H3,(H,18,19)
InChIKeyFEHLOIBITXIACY-UHFFFAOYSA-N
XLogP0.41
TPSA111.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-methyl-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid
CID 62054209
5-(1-methylimidazol-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxylic acid
CID 103116382
1-heptyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116060
1-(2-ethylbutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116334
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
ethyl 1-(3-fluoropropyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
CID 103116643
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
3-(1,2-oxazol-5-ylmethyl)benzotriazole-5-carboxylic acid
CID 114186337

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylimidazol-2-yl)-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(1-methylimidazol-2-yl)-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid (CID 103116432) is 5-(1-methylimidazol-2-yl)-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(1-methylimidazol-2-yl)-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(1-methylimidazol-2-yl)-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid is Cn1ccnc1-c1c(C(=O)O)nnn1Cc1ccno1.
What is the InChIKey of 5-(1-methylimidazol-2-yl)-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid?
The InChIKey is FEHLOIBITXIACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6O3/c1-16-5-4-12-10(16)9-8(11(18)19)14-15-17(9)6-7-2-3-13-20-7/h2-5H,6H2,1H3,(H,18,19).
What are the key properties of 5-(1-methylimidazol-2-yl)-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid?
5-(1-methylimidazol-2-yl)-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid has a molecular weight of 274.24 g/mol, XLogP of 0.41, 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-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 103116432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).