1-(4-methyloxan-4-yl)benzotriazole-5-carboxylic acid

C13H15N3O3 — CID 113491141

IUPAC1-(4-methyloxan-4-yl)benzotriazole-5-carboxylic acid
SMILESCC1(n2nnc3cc(C(=O)O)ccc32)CCOCC1
InChIInChI=1S/C13H15N3O3/c1-13(4-6-19-7-5-13)16-11-3-2-9(12(17)18)8-10(11)14-15-16/h2-3,8H,4-7H2,1H3,(H,17,18)
InChIKeyKHFVBNYYKFCPPW-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.66
Rot. Bonds2

About 1-(4-methyloxan-4-yl)benzotriazole-5-carboxylic acid

1-(4-methyloxan-4-yl)benzotriazole-5-carboxylic acid (PubChem CID 113491141) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-(4-methyloxan-4-yl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(4-methyloxan-4-yl)benzotriazole-5-carboxylic acid
PubChem CID113491141
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name1-(4-methyloxan-4-yl)benzotriazole-5-carboxylic acid
SMILESCC1(n2nnc3cc(C(=O)O)ccc32)CCOCC1
InChIInChI=1S/C13H15N3O3/c1-13(4-6-19-7-5-13)16-11-3-2-9(12(17)18)8-10(11)14-15-16/h2-3,8H,4-7H2,1H3,(H,17,18)
InChIKeyKHFVBNYYKFCPPW-UHFFFAOYSA-N
XLogP1.66
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyloxan-4-yl)benzotriazole-5-carboxylic acid?
The IUPAC name of 1-(4-methyloxan-4-yl)benzotriazole-5-carboxylic acid (CID 113491141) is 1-(4-methyloxan-4-yl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-(4-methyloxan-4-yl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 1-(4-methyloxan-4-yl)benzotriazole-5-carboxylic acid is CC1(n2nnc3cc(C(=O)O)ccc32)CCOCC1.
What is the InChIKey of 1-(4-methyloxan-4-yl)benzotriazole-5-carboxylic acid?
The InChIKey is KHFVBNYYKFCPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-13(4-6-19-7-5-13)16-11-3-2-9(12(17)18)8-10(11)14-15-16/h2-3,8H,4-7H2,1H3,(H,17,18).
What are the key properties of 1-(4-methyloxan-4-yl)benzotriazole-5-carboxylic acid?
1-(4-methyloxan-4-yl)benzotriazole-5-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyloxan-4-yl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 113491141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).