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

C11H15N5O3 — CID 62053700

IUPAC1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1Cc1nnc(C(C)(C)C)o1
InChIInChI=1S/C11H15N5O3/c1-6-8(9(17)18)13-15-16(6)5-7-12-14-10(19-7)11(2,3)4/h5H2,1-4H3,(H,17,18)
InChIKeyLQWCCTVLEVEUMK-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.01
Rot. Bonds3

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

1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid (PubChem CID 62053700) has the molecular formula C11H15N5O3 and a molecular weight of 265.27 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid
PubChem CID62053700
Molecular FormulaC11H15N5O3
Molecular Weight265.27 g/mol
Exact Mass265.12
IUPAC Name1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1Cc1nnc(C(C)(C)C)o1
InChIInChI=1S/C11H15N5O3/c1-6-8(9(17)18)13-15-16(6)5-7-12-14-10(19-7)11(2,3)4/h5H2,1-4H3,(H,17,18)
InChIKeyLQWCCTVLEVEUMK-UHFFFAOYSA-N
XLogP1.01
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(5-Ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642887
1-[(5-Tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644518
5-(Difluoromethyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
CID 102644690
5-(Difluoromethyl)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
CID 102644750
Ethyl 5-(difluoromethyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylate
CID 102644970
Ethyl 5-(difluoromethyl)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylate
CID 102645002
Ethyl 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate
CID 103104674
1-[(5-Methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 113719802
1-[(5-Methyl-1,3,4-oxadiazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 55029605
1-[(5-Ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid
CID 55029608
5-Ethyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
CID 55029869
5-Methyl-1-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]triazole-4-carboxylic acid
CID 55029872

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid (CID 62053700) is 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1Cc1nnc(C(C)(C)C)o1.
What is the InChIKey of 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid?
The InChIKey is LQWCCTVLEVEUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O3/c1-6-8(9(17)18)13-15-16(6)5-7-12-14-10(19-7)11(2,3)4/h5H2,1-4H3,(H,17,18).
What are the key properties of 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid?
1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid has a molecular weight of 265.27 g/mol, XLogP of 1.01, 3 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-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 62053700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).