1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxylic acid

C8H8N4O3 — CID 62060740

IUPAC1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxylic acid
SMILESCc1cc(Cn2cc(C(=O)O)nn2)on1
InChIInChI=1S/C8H8N4O3/c1-5-2-6(15-10-5)3-12-4-7(8(13)14)9-11-12/h2,4H,3H2,1H3,(H,13,14)
InChIKeyXWHHCTFGBILFBP-UHFFFAOYSA-N
MW208.18 g/mol
LogP0.32
Rot. Bonds3

About 1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxylic acid

1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxylic acid (PubChem CID 62060740) has the molecular formula C8H8N4O3 and a molecular weight of 208.18 g/mol. Its IUPAC name is 1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxylic acid
PubChem CID62060740
Molecular FormulaC8H8N4O3
Molecular Weight208.18 g/mol
Exact Mass208.06
IUPAC Name1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxylic acid
SMILESCc1cc(Cn2cc(C(=O)O)nn2)on1
InChIInChI=1S/C8H8N4O3/c1-5-2-6(15-10-5)3-12-4-7(8(13)14)9-11-12/h2,4H,3H2,1H3,(H,13,14)
InChIKeyXWHHCTFGBILFBP-UHFFFAOYSA-N
XLogP0.32
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(5-methylfuran-2-yl)methyl]triazole-4-carboxylic acid
CID 62059937
3-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazol-4-yl]propan-1-amine
CID 106220856
1-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-oxopyridazine-3-carboxylic acid
CID 114696002
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid
CID 62061064
ethyl 1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazole-4-carboxylate
CID 79969271
2-[4-[(3-methyl-1,2-oxazol-5-yl)carbamoyl]triazol-1-yl]acetic acid
CID 66289567
1-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]triazole-4-carboxylic acid
CID 62059594
1-[(6-chloro-1-benzofuran-2-yl)methyl]triazole-4-carboxylic acid
CID 139488020
N-methyl-2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]acetamide
CID 39722176
1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
CID 62060734
1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 79006648
5-[(3-carbamoylpyrazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 64779752

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxylic acid (CID 62060740) is 1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxylic acid is Cc1cc(Cn2cc(C(=O)O)nn2)on1.
What is the InChIKey of 1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is XWHHCTFGBILFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O3/c1-5-2-6(15-10-5)3-12-4-7(8(13)14)9-11-12/h2,4H,3H2,1H3,(H,13,14).
What are the key properties of 1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxylic acid?
1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 208.18 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62060740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).