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

C13H18N4O4 — CID 102643362

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1Cc1ncc(C(C)(C)C)o1
InChIInChI=1S/C13H18N4O4/c1-13(2,3)9-5-14-10(21-9)6-17-8(7-20-4)11(12(18)19)15-16-17/h5H,6-7H2,1-4H3,(H,18,19)
InChIKeyMYTMTULVXDJAEV-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.46
Rot. Bonds5

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

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid (PubChem CID 102643362) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
PubChem CID102643362
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1Cc1ncc(C(C)(C)C)o1
InChIInChI=1S/C13H18N4O4/c1-13(2,3)9-5-14-10(21-9)6-17-8(7-20-4)11(12(18)19)15-16-17/h5H,6-7H2,1-4H3,(H,18,19)
InChIKeyMYTMTULVXDJAEV-UHFFFAOYSA-N
XLogP1.46
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644641
1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid
CID 55133640
1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62054055
1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid
CID 62056298
1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid
CID 62060439
1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62061268
Ethyl 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103105020
Methyl 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-ethyltriazole-4-carboxylate
CID 103105862
5-(2-Aminoethyl)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid
CID 103119102
5-(Aminomethyl)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid
CID 103121873
Methyl 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate
CID 113257369

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid (CID 102643362) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid is COCc1c(C(=O)O)nnn1Cc1ncc(C(C)(C)C)o1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid?
The InChIKey is MYTMTULVXDJAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-13(2,3)9-5-14-10(21-9)6-17-8(7-20-4)11(12(18)19)15-16-17/h5H,6-7H2,1-4H3,(H,18,19).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102643362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).