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

C14H20N4O3 — CID 62061268

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1Cc1ncc(C(C)(C)C)o1
InChIInChI=1S/C14H20N4O3/c1-8(2)12-11(13(19)20)16-17-18(12)7-10-15-6-9(21-10)14(3,4)5/h6,8H,7H2,1-5H3,(H,19,20)
InChIKeyMBTBPAZFMZYERH-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.43
Rot. Bonds4

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

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 62061268) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID62061268
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1Cc1ncc(C(C)(C)C)o1
InChIInChI=1S/C14H20N4O3/c1-8(2)12-11(13(19)20)16-17-18(12)7-10-15-6-9(21-10)14(3,4)5/h6,8H,7H2,1-5H3,(H,19,20)
InChIKeyMBTBPAZFMZYERH-UHFFFAOYSA-N
XLogP2.43
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.43
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-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid (CID 62061268) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid is CC(C)c1c(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-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is MBTBPAZFMZYERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-8(2)12-11(13(19)20)16-17-18(12)7-10-15-6-9(21-10)14(3,4)5/h6,8H,7H2,1-5H3,(H,19,20).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of 2.43, 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-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 62061268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).