2H-benzotriazole-4-carboxylic acid;butylphosphane

C11H16N3O2P — CID 174841798

IUPAC2H-benzotriazole-4-carboxylic acid;butylphosphane
SMILESCCCCP.O=C(O)c1cccc2n[nH]nc12
InChIInChI=1S/C7H5N3O2.C4H11P/c11-7(12)4-2-1-3-5-6(4)9-10-8-5;1-2-3-4-5/h1-3H,(H,11,12)(H,8,9,10);2-5H2,1H3
InChIKeyJTEKYHRLUMYIDY-UHFFFAOYSA-N
MW253.24 g/mol
LogP2.32
Rot. Bonds3

About 2H-benzotriazole-4-carboxylic acid;butylphosphane

2H-benzotriazole-4-carboxylic acid;butylphosphane (PubChem CID 174841798) has the molecular formula C11H16N3O2P and a molecular weight of 253.24 g/mol. Its IUPAC name is 2H-benzotriazole-4-carboxylic acid;butylphosphane.

Molecular Properties

Compound Name2H-benzotriazole-4-carboxylic acid;butylphosphane
PubChem CID174841798
Molecular FormulaC11H16N3O2P
Molecular Weight253.24 g/mol
Exact Mass253.10
IUPAC Name2H-benzotriazole-4-carboxylic acid;butylphosphane
SMILESCCCCP.O=C(O)c1cccc2n[nH]nc12
InChIInChI=1S/C7H5N3O2.C4H11P/c11-7(12)4-2-1-3-5-6(4)9-10-8-5;1-2-3-4-5/h1-3H,(H,11,12)(H,8,9,10);2-5H2,1H3
InChIKeyJTEKYHRLUMYIDY-UHFFFAOYSA-N
XLogP2.32
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2H-benzotriazole-4-carboxylic acid;butylphosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azane;2H-benzotriazole-4-carboxylic acid;silver
CID 173422374
2H-benzotriazole-4-carboxylic acid;tetrabutylphosphanium
CID 175789325
1-(2H-benzotriazol-4-yl)octan-1-one
CID 141420128
ethyl 2H-benzotriazole-4-carboxylate
CID 14534407
copper bis(2H-benzotriazole-4-carboxylate)
CID 70170962
zinc bis(2H-benzotriazole-4-carboxylate)
CID 157421102
(9Z,12Z)-1-(2H-benzotriazol-4-yl)octadeca-9,12-dien-1-one
CID 141060807
4-hydroxy-2H-benzotriazole-5-carboxylic acid
CID 135423839
decane;phthalic acid
CID 158763790
2H-benzotriazol-4-yl-(4-methoxyphenyl)methanone
CID 152779914
2H-benzotriazol-4-yl-methyl-oxoazanium
CID 142034313
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazole-4-carboxylic acid;butylphosphane?
The IUPAC name of 2H-benzotriazole-4-carboxylic acid;butylphosphane (CID 174841798) is 2H-benzotriazole-4-carboxylic acid;butylphosphane.
What is the SMILES notation for 2H-benzotriazole-4-carboxylic acid;butylphosphane?
The canonical SMILES for 2H-benzotriazole-4-carboxylic acid;butylphosphane is CCCCP.O=C(O)c1cccc2n[nH]nc12.
What is the InChIKey of 2H-benzotriazole-4-carboxylic acid;butylphosphane?
The InChIKey is JTEKYHRLUMYIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2.C4H11P/c11-7(12)4-2-1-3-5-6(4)9-10-8-5;1-2-3-4-5/h1-3H,(H,11,12)(H,8,9,10);2-5H2,1H3.
What are the key properties of 2H-benzotriazole-4-carboxylic acid;butylphosphane?
2H-benzotriazole-4-carboxylic acid;butylphosphane has a molecular weight of 253.24 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazole-4-carboxylic acid;butylphosphane is sourced from PubChem (CID 174841798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).