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

C11H13F2N5O3 — CID 102644518

IUPAC1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
SMILESCC(C)(C)c1nnc(Cn2nnc(C(=O)O)c2C(F)F)o1
InChIInChI=1S/C11H13F2N5O3/c1-11(2,3)10-16-14-5(21-10)4-18-7(8(12)13)6(9(19)20)15-17-18/h8H,4H2,1-3H3,(H,19,20)
InChIKeyWDGZURNQDXGYOQ-UHFFFAOYSA-N
MW301.25 g/mol
LogP1.64
Rot. Bonds4

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

1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid (PubChem CID 102644518) has the molecular formula C11H13F2N5O3 and a molecular weight of 301.25 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
PubChem CID102644518
Molecular FormulaC11H13F2N5O3
Molecular Weight301.25 g/mol
Exact Mass301.10
IUPAC Name1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
SMILESCC(C)(C)c1nnc(Cn2nnc(C(=O)O)c2C(F)F)o1
InChIInChI=1S/C11H13F2N5O3/c1-11(2,3)10-16-14-5(21-10)4-18-7(8(12)13)6(9(19)20)15-17-18/h8H,4H2,1-3H3,(H,19,20)
InChIKeyWDGZURNQDXGYOQ-UHFFFAOYSA-N
XLogP1.64
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid (CID 102644518) is 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid is CC(C)(C)c1nnc(Cn2nnc(C(=O)O)c2C(F)F)o1.
What is the InChIKey of 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
The InChIKey is WDGZURNQDXGYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N5O3/c1-11(2,3)10-16-14-5(21-10)4-18-7(8(12)13)6(9(19)20)15-17-18/h8H,4H2,1-3H3,(H,19,20).
What are the key properties of 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid has a molecular weight of 301.25 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102644518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).