1-(3-amino-3-oxopropyl)benzotriazole-5-carboxylic acid

C10H10N4O3 — CID 43553609

IUPAC1-(3-amino-3-oxopropyl)benzotriazole-5-carboxylic acid
SMILESNC(=O)CCn1nnc2cc(C(=O)O)ccc21
InChIInChI=1S/C10H10N4O3/c11-9(15)3-4-14-8-2-1-6(10(16)17)5-7(8)12-13-14/h1-2,5H,3-4H2,(H2,11,15)(H,16,17)
InChIKeyUAUUWDTWCWUCRN-UHFFFAOYSA-N
MW234.22 g/mol
LogP0.00
Rot. Bonds4

About 1-(3-amino-3-oxopropyl)benzotriazole-5-carboxylic acid

1-(3-amino-3-oxopropyl)benzotriazole-5-carboxylic acid (PubChem CID 43553609) has the molecular formula C10H10N4O3 and a molecular weight of 234.22 g/mol. Its IUPAC name is 1-(3-amino-3-oxopropyl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-amino-3-oxopropyl)benzotriazole-5-carboxylic acid
PubChem CID43553609
Molecular FormulaC10H10N4O3
Molecular Weight234.22 g/mol
Exact Mass234.08
IUPAC Name1-(3-amino-3-oxopropyl)benzotriazole-5-carboxylic acid
SMILESNC(=O)CCn1nnc2cc(C(=O)O)ccc21
InChIInChI=1S/C10H10N4O3/c11-9(15)3-4-14-8-2-1-6(10(16)17)5-7(8)12-13-14/h1-2,5H,3-4H2,(H2,11,15)(H,16,17)
InChIKeyUAUUWDTWCWUCRN-UHFFFAOYSA-N
XLogP0.00
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-prop-2-ynylbenzotriazole-5-carboxylic acid
CID 83524568
1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carboxylic acid
CID 3717787
1-[(1-methylsulfanylcyclopropyl)methyl]benzotriazole-5-carboxylic acid
CID 114116739
1-[(2-ethylphenyl)methyl]benzotriazole-5-carboxylic acid
CID 64695907
1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzotriazole-5-carboxylic acid
CID 106033537
3-[[1-(3-amino-3-oxopropyl)benzotriazol-5-yl]-ethylamino]propanoic acid
CID 117099507
1-[(5-methyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid
CID 106373280
1-(2-methylsulfinylpropyl)benzotriazole-5-carboxylic acid
CID 113484146
ethyl 1-(2-aminoethyl)benzotriazole-5-carboxylate
CID 91811951
1-cyclopropylbenzotriazole-5-carboxylic acid
CID 10465474
1-(1-amino-3-methyl-1-oxobutan-2-yl)benzotriazole-5-carboxylic acid
CID 106345754
3-[3-oxo-3-(propylamino)propyl]benzotriazole-5-carboxylic acid
CID 82784141

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-oxopropyl)benzotriazole-5-carboxylic acid?
The IUPAC name of 1-(3-amino-3-oxopropyl)benzotriazole-5-carboxylic acid (CID 43553609) is 1-(3-amino-3-oxopropyl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-(3-amino-3-oxopropyl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 1-(3-amino-3-oxopropyl)benzotriazole-5-carboxylic acid is NC(=O)CCn1nnc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(3-amino-3-oxopropyl)benzotriazole-5-carboxylic acid?
The InChIKey is UAUUWDTWCWUCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3/c11-9(15)3-4-14-8-2-1-6(10(16)17)5-7(8)12-13-14/h1-2,5H,3-4H2,(H2,11,15)(H,16,17).
What are the key properties of 1-(3-amino-3-oxopropyl)benzotriazole-5-carboxylic acid?
1-(3-amino-3-oxopropyl)benzotriazole-5-carboxylic acid has a molecular weight of 234.22 g/mol, XLogP of 0.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-oxopropyl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 43553609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).