5-tert-butyl-1-[2-[ethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylic acid

C12H20N4O3 — CID 55031364

IUPAC5-tert-butyl-1-[2-[ethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCCN(C)C(=O)Cn1nnc(C(=O)O)c1C(C)(C)C
InChIInChI=1S/C12H20N4O3/c1-6-15(5)8(17)7-16-10(12(2,3)4)9(11(18)19)13-14-16/h6-7H2,1-5H3,(H,18,19)
InChIKeyWJZWKTJDKIPZIO-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.75
Rot. Bonds4

About 5-tert-butyl-1-[2-[ethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylic acid

5-tert-butyl-1-[2-[ethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 55031364) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 5-tert-butyl-1-[2-[ethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-[2-[ethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID55031364
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name5-tert-butyl-1-[2-[ethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCCN(C)C(=O)Cn1nnc(C(=O)O)c1C(C)(C)C
InChIInChI=1S/C12H20N4O3/c1-6-15(5)8(17)7-16-10(12(2,3)4)9(11(18)19)13-14-16/h6-7H2,1-5H3,(H,18,19)
InChIKeyWJZWKTJDKIPZIO-UHFFFAOYSA-N
XLogP0.75
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl-1H-1,2,3-triazole-4-carboxylic acid
CID 54595192
1-(2-((tert-Butoxycarbonyl)amino)ethyl)-5-ethyl-1H-1,2,3-triazole-4-carboxylic acid
CID 177799742
5-Isopropyl-1-(2,2,2-trifluoroethyl)-1h-1,2,3-triazole-4-carboxylic acid
CID 62054535
1-(2,2-Difluoroethyl)-5-isopropyl-1h-1,2,3-triazole-4-carboxylic acid
CID 62055031
5-Tert-butyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid
CID 62058800
5-Tert-butyl-1-(2,2-difluoroethyl)triazole-4-carboxylic acid
CID 62059143
5-Tert-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole-4-carboxylic acid
CID 62059461
5-Ethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid
CID 62059477
5-Tert-butyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid
CID 62059628
5-Tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid
CID 62060427
1-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62061114
5-Tert-butyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid
CID 63899466

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[2-[ethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-[2-[ethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylic acid (CID 55031364) is 5-tert-butyl-1-[2-[ethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-[2-[ethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-[2-[ethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylic acid is CCN(C)C(=O)Cn1nnc(C(=O)O)c1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-1-[2-[ethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is WJZWKTJDKIPZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-6-15(5)8(17)7-16-10(12(2,3)4)9(11(18)19)13-14-16/h6-7H2,1-5H3,(H,18,19).
What are the key properties of 5-tert-butyl-1-[2-[ethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
5-tert-butyl-1-[2-[ethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 268.32 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[2-[ethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 55031364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).