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

C14H20N4O3 — CID 62054055

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1Cc1ncc(C(C)(C)C)o1
InChIInChI=1S/C14H20N4O3/c1-5-6-9-12(13(19)20)16-17-18(9)8-11-15-7-10(21-11)14(2,3)4/h7H,5-6,8H2,1-4H3,(H,19,20)
InChIKeyJONBDFLNVPBCEI-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.26
Rot. Bonds5

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

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid (PubChem CID 62054055) 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-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
PubChem CID62054055
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1Cc1ncc(C(C)(C)C)o1
InChIInChI=1S/C14H20N4O3/c1-5-6-9-12(13(19)20)16-17-18(9)8-11-15-7-10(21-11)14(2,3)4/h7H,5-6,8H2,1-4H3,(H,19,20)
InChIKeyJONBDFLNVPBCEI-UHFFFAOYSA-N
XLogP2.26
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.26
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-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid (CID 62054055) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid is CCCc1c(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-propyltriazole-4-carboxylic acid?
The InChIKey is JONBDFLNVPBCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-5-6-9-12(13(19)20)16-17-18(9)8-11-15-7-10(21-11)14(2,3)4/h7H,5-6,8H2,1-4H3,(H,19,20).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of 2.26, 5 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-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 62054055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).