1-butylbenzotriazole-5-carboxylic acid

C11H13N3O2 — CID 10331019

IUPAC1-butylbenzotriazole-5-carboxylic acid
SMILESCCCCn1nnc2cc(C(=O)O)ccc21
InChIInChI=1S/C11H13N3O2/c1-2-3-6-14-10-5-4-8(11(15)16)7-9(10)12-13-14/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyXJQNSWOCRCXWHF-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.93
Rot. Bonds4

About 1-butylbenzotriazole-5-carboxylic acid

1-butylbenzotriazole-5-carboxylic acid (PubChem CID 10331019) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-butylbenzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-butylbenzotriazole-5-carboxylic acid
PubChem CID10331019
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name1-butylbenzotriazole-5-carboxylic acid
SMILESCCCCn1nnc2cc(C(=O)O)ccc21
InChIInChI=1S/C11H13N3O2/c1-2-3-6-14-10-5-4-8(11(15)16)7-9(10)12-13-14/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyXJQNSWOCRCXWHF-UHFFFAOYSA-N
XLogP1.93
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butylbenzotriazole-5-carboxylic acid?
The IUPAC name of 1-butylbenzotriazole-5-carboxylic acid (CID 10331019) is 1-butylbenzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-butylbenzotriazole-5-carboxylic acid?
The canonical SMILES for 1-butylbenzotriazole-5-carboxylic acid is CCCCn1nnc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-butylbenzotriazole-5-carboxylic acid?
The InChIKey is XJQNSWOCRCXWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-2-3-6-14-10-5-4-8(11(15)16)7-9(10)12-13-14/h4-5,7H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 1-butylbenzotriazole-5-carboxylic acid?
1-butylbenzotriazole-5-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylbenzotriazole-5-carboxylic acid is sourced from PubChem (CID 10331019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).