1,5-ditert-butyltriazole-4-carboxylic acid

C11H19N3O2 — CID 103482127

IUPAC1,5-ditert-butyltriazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)nnn1C(C)(C)C
InChIInChI=1S/C11H19N3O2/c1-10(2,3)8-7(9(15)16)12-13-14(8)11(4,5)6/h1-6H3,(H,15,16)
InChIKeyLBPNTSLGWSYRBC-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.03
Rot. Bonds1

About 1,5-ditert-butyltriazole-4-carboxylic acid

1,5-ditert-butyltriazole-4-carboxylic acid (PubChem CID 103482127) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 1,5-ditert-butyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1,5-ditert-butyltriazole-4-carboxylic acid
PubChem CID103482127
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name1,5-ditert-butyltriazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)nnn1C(C)(C)C
InChIInChI=1S/C11H19N3O2/c1-10(2,3)8-7(9(15)16)12-13-14(8)11(4,5)6/h1-6H3,(H,15,16)
InChIKeyLBPNTSLGWSYRBC-UHFFFAOYSA-N
XLogP2.03
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-butyl-5-(methoxymethyl)triazole-4-carboxylic acid
CID 103482138
1-(2-carboxypropan-2-yl)-5-(trichloromethyl)triazole-4-carboxylic acid
CID 94946438
1,5-ditert-butyltriazol-4-amine
CID 103482213
5-tert-butyl-1-heptyltriazole-4-carboxylic acid
CID 62059786
5-tert-butyl-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
CID 114496872
5-tert-butyl-1-[2-(dimethylamino)ethyl]triazole-4-carboxylic acid
CID 62059302
5-tert-butyl-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid
CID 64730544
1-(2-acetamidoethyl)-5-tert-butyltriazole-4-carboxylic acid
CID 62058960
5-tert-butyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
CID 107052608
5-tert-butyl-1-(2,4-dibromophenyl)triazole-4-carboxylic acid
CID 61474653
1-(3-bromophenyl)-5-tert-butyltriazole-4-carboxylic acid
CID 43325160
5-tert-butyl-1-(2,5-difluorophenyl)triazole-4-carboxylic acid
CID 43173558

Frequently Asked Questions

What is the IUPAC name of 1,5-ditert-butyltriazole-4-carboxylic acid?
The IUPAC name of 1,5-ditert-butyltriazole-4-carboxylic acid (CID 103482127) is 1,5-ditert-butyltriazole-4-carboxylic acid.
What is the SMILES notation for 1,5-ditert-butyltriazole-4-carboxylic acid?
The canonical SMILES for 1,5-ditert-butyltriazole-4-carboxylic acid is CC(C)(C)c1c(C(=O)O)nnn1C(C)(C)C.
What is the InChIKey of 1,5-ditert-butyltriazole-4-carboxylic acid?
The InChIKey is LBPNTSLGWSYRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-10(2,3)8-7(9(15)16)12-13-14(8)11(4,5)6/h1-6H3,(H,15,16).
What are the key properties of 1,5-ditert-butyltriazole-4-carboxylic acid?
1,5-ditert-butyltriazole-4-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-ditert-butyltriazole-4-carboxylic acid is sourced from PubChem (CID 103482127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).