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

C12H17N5O3 — CID 62059470

IUPAC5-tert-butyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
SMILESCCc1nnc(Cn2nnc(C(=O)O)c2C(C)(C)C)o1
InChIInChI=1S/C12H17N5O3/c1-5-7-13-14-8(20-7)6-17-10(12(2,3)4)9(11(18)19)15-16-17/h5-6H2,1-4H3,(H,18,19)
InChIKeyYFUFGHDINVQNNP-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.27
Rot. Bonds4

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

5-tert-butyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid (PubChem CID 62059470) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 5-tert-butyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
PubChem CID62059470
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name5-tert-butyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
SMILESCCc1nnc(Cn2nnc(C(=O)O)c2C(C)(C)C)o1
InChIInChI=1S/C12H17N5O3/c1-5-7-13-14-8(20-7)6-17-10(12(2,3)4)9(11(18)19)15-16-17/h5-6H2,1-4H3,(H,18,19)
InChIKeyYFUFGHDINVQNNP-UHFFFAOYSA-N
XLogP1.27
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-Cyclopropyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
CID 55029745
5-Ethyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
CID 55029869
5-Tert-butyl-1-[2-[ethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 55031364
5-Tert-butyl-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 55031457
1-[(5-Tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid
CID 62053700
1-(2-Oxo-2-pyrrolidin-1-ylethyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 62054016
1-(1-Oxo-1-pyrrolidin-1-ylpropan-2-yl)-5-propan-2-yltriazole-4-carboxylic acid
CID 62054017
5-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid
CID 62054565
1-[(5-Tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62055423
1-[(5-Ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62055596

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid (CID 62059470) is 5-tert-butyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid is CCc1nnc(Cn2nnc(C(=O)O)c2C(C)(C)C)o1.
What is the InChIKey of 5-tert-butyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is YFUFGHDINVQNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-5-7-13-14-8(20-7)6-17-10(12(2,3)4)9(11(18)19)15-16-17/h5-6H2,1-4H3,(H,18,19).
What are the key properties of 5-tert-butyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid?
5-tert-butyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62059470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).