3-(1-imidazol-1-ylpropan-2-yl)benzotriazole-4-carboxylic acid

C13H13N5O2 — CID 115931890

IUPAC3-(1-imidazol-1-ylpropan-2-yl)benzotriazole-4-carboxylic acid
SMILESCC(Cn1ccnc1)n1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C13H13N5O2/c1-9(7-17-6-5-14-8-17)18-12-10(13(19)20)3-2-4-11(12)15-16-18/h2-6,8-9H,7H2,1H3,(H,19,20)
InChIKeyBVNRFYRAHYKVDT-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.59
Rot. Bonds4

About 3-(1-imidazol-1-ylpropan-2-yl)benzotriazole-4-carboxylic acid

3-(1-imidazol-1-ylpropan-2-yl)benzotriazole-4-carboxylic acid (PubChem CID 115931890) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 3-(1-imidazol-1-ylpropan-2-yl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-imidazol-1-ylpropan-2-yl)benzotriazole-4-carboxylic acid
PubChem CID115931890
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name3-(1-imidazol-1-ylpropan-2-yl)benzotriazole-4-carboxylic acid
SMILESCC(Cn1ccnc1)n1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C13H13N5O2/c1-9(7-17-6-5-14-8-17)18-12-10(13(19)20)3-2-4-11(12)15-16-18/h2-6,8-9H,7H2,1H3,(H,19,20)
InChIKeyBVNRFYRAHYKVDT-UHFFFAOYSA-N
XLogP1.59
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(methylamino)-1-oxopropan-2-yl]benzotriazole-4-carboxylic acid
CID 112576654
3-(1-methoxy-1-oxopropan-2-yl)benzotriazole-4-carboxylic acid
CID 112576662
3-hexan-3-ylbenzotriazole-4-carboxylic acid
CID 112576695
3-(1-cyclohexylethyl)benzotriazole-4-carboxylic acid
CID 115931960
3-(4-imidazol-1-ylbutyl)benzimidazole-4-carboxylic acid
CID 115933215
3-[1-(2,5-dimethylfuran-3-yl)ethyl]benzotriazole-4-carboxylic acid
CID 115931936
3-propylbenzotriazole-4-carboxylic acid
CID 112576582
3-fluoro-2-(2-imidazol-1-ylethylamino)benzoic acid
CID 62648859
3-(2-ethylhexyl)benzotriazole-4-carboxylic acid
CID 107815510
2-anilino-N-(1-imidazol-1-ylpropan-2-yl)acetamide
CID 60861260
2-[1-(1-imidazol-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 54958675
4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid
CID 62230868

Frequently Asked Questions

What is the IUPAC name of 3-(1-imidazol-1-ylpropan-2-yl)benzotriazole-4-carboxylic acid?
The IUPAC name of 3-(1-imidazol-1-ylpropan-2-yl)benzotriazole-4-carboxylic acid (CID 115931890) is 3-(1-imidazol-1-ylpropan-2-yl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-(1-imidazol-1-ylpropan-2-yl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-(1-imidazol-1-ylpropan-2-yl)benzotriazole-4-carboxylic acid is CC(Cn1ccnc1)n1nnc2cccc(C(=O)O)c21.
What is the InChIKey of 3-(1-imidazol-1-ylpropan-2-yl)benzotriazole-4-carboxylic acid?
The InChIKey is BVNRFYRAHYKVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-9(7-17-6-5-14-8-17)18-12-10(13(19)20)3-2-4-11(12)15-16-18/h2-6,8-9H,7H2,1H3,(H,19,20).
What are the key properties of 3-(1-imidazol-1-ylpropan-2-yl)benzotriazole-4-carboxylic acid?
3-(1-imidazol-1-ylpropan-2-yl)benzotriazole-4-carboxylic acid has a molecular weight of 271.28 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-imidazol-1-ylpropan-2-yl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 115931890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).