benzotriazole-2-carboxylic acid;ethane

C9H11N3O2 — CID 90724390

IUPACbenzotriazole-2-carboxylic acid;ethane
SMILESCC.O=C(O)n1nc2ccccc2n1
InChIInChI=1S/C7H5N3O2.C2H6/c11-7(12)10-8-5-3-1-2-4-6(5)9-10;1-2/h1-4H,(H,11,12);1-2H3
InChIKeyXQAMENXRKZKOHK-UHFFFAOYSA-N
MW193.21 g/mol
LogP1.98
Rot. Bonds

About benzotriazole-2-carboxylic acid;ethane

benzotriazole-2-carboxylic acid;ethane (PubChem CID 90724390) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is benzotriazole-2-carboxylic acid;ethane.

Molecular Properties

Compound Namebenzotriazole-2-carboxylic acid;ethane
PubChem CID90724390
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Namebenzotriazole-2-carboxylic acid;ethane
SMILESCC.O=C(O)n1nc2ccccc2n1
InChIInChI=1S/C7H5N3O2.C2H6/c11-7(12)10-8-5-3-1-2-4-6(5)9-10;1-2/h1-4H,(H,11,12);1-2H3
InChIKeyXQAMENXRKZKOHK-UHFFFAOYSA-N
XLogP1.98
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzotriazole-2-carboxylic acid;ethane 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

ethane;indazole-2-carboxylic acid
CID 91117205
ethane;methanol;bis(2-phenylbenzotriazole)
CID 162119776
benzotriazol-2-yl(thiophen-2-yl)methanone
CID 141296565
2-[(2S,3S)-3-(benzotriazol-2-yl)butan-2-yl]benzotriazole
CID 40530281
N-[1-(benzotriazol-2-yl)-2-methylprop-1-enyl]-N-methylaniline
CID 3804113
benzotriazol-2-yl benzoate
CID 69035511
2-(benzotriazol-2-yl)phenol;ethane
CID 54470609
(E)-2-(benzotriazol-2-yl)-3-(4-methylphenyl)prop-2-enamide
CID 6474806
2-methylsulfonylbenzotriazole
CID 10397800
1-N,4-N-bis(benzotriazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722340
(3E,5E)-2-(benzotriazol-2-yl)-6-iodohepta-1,3,5-trien-3-ol
CID 146614109
[1-(benzotriazol-2-yl)-2,2-dimethylpropyl] acetate
CID 3721873

Frequently Asked Questions

What is the IUPAC name of benzotriazole-2-carboxylic acid;ethane?
The IUPAC name of benzotriazole-2-carboxylic acid;ethane (CID 90724390) is benzotriazole-2-carboxylic acid;ethane.
What is the SMILES notation for benzotriazole-2-carboxylic acid;ethane?
The canonical SMILES for benzotriazole-2-carboxylic acid;ethane is CC.O=C(O)n1nc2ccccc2n1.
What is the InChIKey of benzotriazole-2-carboxylic acid;ethane?
The InChIKey is XQAMENXRKZKOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2.C2H6/c11-7(12)10-8-5-3-1-2-4-6(5)9-10;1-2/h1-4H,(H,11,12);1-2H3.
What are the key properties of benzotriazole-2-carboxylic acid;ethane?
benzotriazole-2-carboxylic acid;ethane has a molecular weight of 193.21 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazole-2-carboxylic acid;ethane is sourced from PubChem (CID 90724390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).