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

C14H18N4O3 — CID 62054590

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
SMILESCC(C)(C)c1cnc(Cn2nnc(C(=O)O)c2C2CC2)o1
InChIInChI=1S/C14H18N4O3/c1-14(2,3)9-6-15-10(21-9)7-18-12(8-4-5-8)11(13(19)20)16-17-18/h6,8H,4-5,7H2,1-3H3,(H,19,20)
InChIKeyBNJNQZQKCXTJLL-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.19
Rot. Bonds4

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

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-cyclopropyltriazole-4-carboxylic acid (PubChem CID 62054590) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-cyclopropyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
PubChem CID62054590
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
SMILESCC(C)(C)c1cnc(Cn2nnc(C(=O)O)c2C2CC2)o1
InChIInChI=1S/C14H18N4O3/c1-14(2,3)9-6-15-10(21-9)7-18-12(8-4-5-8)11(13(19)20)16-17-18/h6,8H,4-5,7H2,1-3H3,(H,19,20)
InChIKeyBNJNQZQKCXTJLL-UHFFFAOYSA-N
XLogP2.19
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 62055092
CID 62055092
CID 62056298
CID 62056298
CID 62059300
CID 62059300
CID 62060439
CID 62060439
CID 62061268
CID 62061268
CID 81952452
CID 81952452
CID 102645755
CID 102645755
CID 103105862
CID 103105862
CID 103107201
CID 103107201

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-cyclopropyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-cyclopropyltriazole-4-carboxylic acid (CID 62054590) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-cyclopropyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-cyclopropyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-cyclopropyltriazole-4-carboxylic acid is CC(C)(C)c1cnc(Cn2nnc(C(=O)O)c2C2CC2)o1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-cyclopropyltriazole-4-carboxylic acid?
The InChIKey is BNJNQZQKCXTJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-14(2,3)9-6-15-10(21-9)7-18-12(8-4-5-8)11(13(19)20)16-17-18/h6,8H,4-5,7H2,1-3H3,(H,19,20).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-cyclopropyltriazole-4-carboxylic acid?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-cyclopropyltriazole-4-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 2.19, 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-cyclopropyltriazole-4-carboxylic acid is sourced from PubChem (CID 62054590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).