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

C8H8N4O3 — CID 62054209

IUPAC5-methyl-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1Cc1ccno1
InChIInChI=1S/C8H8N4O3/c1-5-7(8(13)14)10-11-12(5)4-6-2-3-9-15-6/h2-3H,4H2,1H3,(H,13,14)
InChIKeyPJEQFMPACDJMIJ-UHFFFAOYSA-N
MW208.18 g/mol
LogP0.32
Rot. Bonds3

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

5-methyl-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid (PubChem CID 62054209) has the molecular formula C8H8N4O3 and a molecular weight of 208.18 g/mol. Its IUPAC name is 5-methyl-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid
PubChem CID62054209
Molecular FormulaC8H8N4O3
Molecular Weight208.18 g/mol
Exact Mass208.06
IUPAC Name5-methyl-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1Cc1ccno1
InChIInChI=1S/C8H8N4O3/c1-5-7(8(13)14)10-11-12(5)4-6-2-3-9-15-6/h2-3H,4H2,1H3,(H,13,14)
InChIKeyPJEQFMPACDJMIJ-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

5-(1-methylimidazol-2-yl)-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid
CID 103116432
1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 79708610
1-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 2794828
3-(1,2-oxazol-5-ylmethyl)benzotriazole-5-carboxylic acid
CID 114186337
5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid
CID 62054389
5-methyl-1-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid
CID 79260716
1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxylic acid;hydrochloride
CID 70416921
1-(cyanomethyl)-5-methyltriazole-4-carboxylic acid
CID 82206306
5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylic acid
CID 62054198
1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 53364684
1-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 53193037
1-[1-(furan-2-ylmethyl)-5-methyltriazol-4-yl]ethanone
CID 71470002

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid (CID 62054209) is 5-methyl-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1Cc1ccno1.
What is the InChIKey of 5-methyl-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid?
The InChIKey is PJEQFMPACDJMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O3/c1-5-7(8(13)14)10-11-12(5)4-6-2-3-9-15-6/h2-3H,4H2,1H3,(H,13,14).
What are the key properties of 5-methyl-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid?
5-methyl-1-(1,2-oxazol-5-ylmethyl)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 5-methyl-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 62054209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).