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

C13H18N4O3 — CID 62060439

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1Cc1ncc(C(C)(C)C)o1
InChIInChI=1S/C13H18N4O3/c1-5-8-11(12(18)19)15-16-17(8)7-10-14-6-9(20-10)13(2,3)4/h6H,5,7H2,1-4H3,(H,18,19)
InChIKeyBLDPHJHEAITAFZ-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.87
Rot. Bonds4

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

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid (PubChem CID 62060439) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid
PubChem CID62060439
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1Cc1ncc(C(C)(C)C)o1
InChIInChI=1S/C13H18N4O3/c1-5-8-11(12(18)19)15-16-17(8)7-10-14-6-9(20-10)13(2,3)4/h6H,5,7H2,1-4H3,(H,18,19)
InChIKeyBLDPHJHEAITAFZ-UHFFFAOYSA-N
XLogP1.87
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid (CID 62060439) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid is CCc1c(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-ethyltriazole-4-carboxylic acid?
The InChIKey is BLDPHJHEAITAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-5-8-11(12(18)19)15-16-17(8)7-10-14-6-9(20-10)13(2,3)4/h6H,5,7H2,1-4H3,(H,18,19).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid is sourced from PubChem (CID 62060439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).