3-butan-2-ylbenzotriazole-5-carboxylic acid

C11H13N3O2 — CID 82784400

IUPAC3-butan-2-ylbenzotriazole-5-carboxylic acid
SMILESCCC(C)n1nnc2ccc(C(=O)O)cc21
InChIInChI=1S/C11H13N3O2/c1-3-7(2)14-10-6-8(11(15)16)4-5-9(10)12-13-14/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyQKQVMQUMARLHDO-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.10
Rot. Bonds3

About 3-butan-2-ylbenzotriazole-5-carboxylic acid

3-butan-2-ylbenzotriazole-5-carboxylic acid (PubChem CID 82784400) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-butan-2-ylbenzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name3-butan-2-ylbenzotriazole-5-carboxylic acid
PubChem CID82784400
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name3-butan-2-ylbenzotriazole-5-carboxylic acid
SMILESCCC(C)n1nnc2ccc(C(=O)O)cc21
InChIInChI=1S/C11H13N3O2/c1-3-7(2)14-10-6-8(11(15)16)4-5-9(10)12-13-14/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyQKQVMQUMARLHDO-UHFFFAOYSA-N
XLogP2.10
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1H-Benzotriazole-5-carboxylic acid
CID 72917
Ibc 293
CID 2736690
2,1,3-Benzothiadiazole-5-carboxylic acid
CID 602011
1-ethyl-1H-1,2,3-benzotriazole-5-carboxylic acid
CID 2103992
1-hydroxy-1H-1,2,3-benzotriazole-6-carboxylic acid
CID 2423787
1-Cyclohexyl-1H-benzotriazole-5-carboxylic acid
CID 653819
1-Cyclopentyl-1,2,3-benzotriazole-5-carboxylic acid
CID 10198518
Benzotriazol-1-yl 4-(dimethylamino)benzoate
CID 15959236
Benzotriazol-1-yl 4-(diethylamino)benzoate
CID 15959238
1-Butan-2-ylbenzotriazole-5-carboxylic acid
CID 10013684
1-pentyl-1H-benzotriazole-5-carboxylic acid
CID 10014206
1-(1-Methoxypropan-2-yl)benzotriazole-5-carboxylic acid
CID 10263467

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylbenzotriazole-5-carboxylic acid?
The IUPAC name of 3-butan-2-ylbenzotriazole-5-carboxylic acid (CID 82784400) is 3-butan-2-ylbenzotriazole-5-carboxylic acid.
What is the SMILES notation for 3-butan-2-ylbenzotriazole-5-carboxylic acid?
The canonical SMILES for 3-butan-2-ylbenzotriazole-5-carboxylic acid is CCC(C)n1nnc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-butan-2-ylbenzotriazole-5-carboxylic acid?
The InChIKey is QKQVMQUMARLHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-3-7(2)14-10-6-8(11(15)16)4-5-9(10)12-13-14/h4-7H,3H2,1-2H3,(H,15,16).
What are the key properties of 3-butan-2-ylbenzotriazole-5-carboxylic acid?
3-butan-2-ylbenzotriazole-5-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylbenzotriazole-5-carboxylic acid is sourced from PubChem (CID 82784400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).