1-benzylbenzotriazole-5-carboxylic acid

C14H11N3O2 — CID 11608532

IUPAC1-benzylbenzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nnn2Cc1ccccc1
InChIInChI=1S/C14H11N3O2/c18-14(19)11-6-7-13-12(8-11)15-16-17(13)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
InChIKeyDYDCPTUTFGJNQT-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.18
Rot. Bonds3

About 1-benzylbenzotriazole-5-carboxylic acid

1-benzylbenzotriazole-5-carboxylic acid (PubChem CID 11608532) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 1-benzylbenzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-benzylbenzotriazole-5-carboxylic acid
PubChem CID11608532
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name1-benzylbenzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nnn2Cc1ccccc1
InChIInChI=1S/C14H11N3O2/c18-14(19)11-6-7-13-12(8-11)15-16-17(13)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
InChIKeyDYDCPTUTFGJNQT-UHFFFAOYSA-N
XLogP2.18
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzylbenzotriazole-5-carboxylic acid?
The IUPAC name of 1-benzylbenzotriazole-5-carboxylic acid (CID 11608532) is 1-benzylbenzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-benzylbenzotriazole-5-carboxylic acid?
The canonical SMILES for 1-benzylbenzotriazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nnn2Cc1ccccc1.
What is the InChIKey of 1-benzylbenzotriazole-5-carboxylic acid?
The InChIKey is DYDCPTUTFGJNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c18-14(19)11-6-7-13-12(8-11)15-16-17(13)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19).
What are the key properties of 1-benzylbenzotriazole-5-carboxylic acid?
1-benzylbenzotriazole-5-carboxylic acid has a molecular weight of 253.26 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylbenzotriazole-5-carboxylic acid is sourced from PubChem (CID 11608532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).