(3S)-3-amino-1-(benzotriazol-1-yl)pentane-1,4-dione

C11H12N4O2 — CID 121390098

IUPAC(3S)-3-amino-1-(benzotriazol-1-yl)pentane-1,4-dione
SMILESCC(=O)[C@@H](N)CC(=O)n1nnc2ccccc21
InChIInChI=1S/C11H12N4O2/c1-7(16)8(12)6-11(17)15-10-5-3-2-4-9(10)13-14-15/h2-5,8H,6,12H2,1H3/t8-/m0/s1
InChIKeyANAUGOLAGNUTFX-QMMMGPOBSA-N
MW232.24 g/mol
LogP0.38
Rot. Bonds3

About (3S)-3-amino-1-(benzotriazol-1-yl)pentane-1,4-dione

(3S)-3-amino-1-(benzotriazol-1-yl)pentane-1,4-dione (PubChem CID 121390098) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is (3S)-3-amino-1-(benzotriazol-1-yl)pentane-1,4-dione.

Molecular Properties

Compound Name(3S)-3-amino-1-(benzotriazol-1-yl)pentane-1,4-dione
PubChem CID121390098
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name(3S)-3-amino-1-(benzotriazol-1-yl)pentane-1,4-dione
SMILESCC(=O)[C@@H](N)CC(=O)n1nnc2ccccc21
InChIInChI=1S/C11H12N4O2/c1-7(16)8(12)6-11(17)15-10-5-3-2-4-9(10)13-14-15/h2-5,8H,6,12H2,1H3/t8-/m0/s1
InChIKeyANAUGOLAGNUTFX-QMMMGPOBSA-N
XLogP0.38
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 40567507
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CID 4796162
1-(benzotriazol-1-yl)-2-(4-methylphenoxy)ethanone
CID 14896987
1-(benzotriazol-1-yl)-2-(2-methoxyphenyl)ethanone
CID 1202370
N'-methylbenzotriazole-1-carboximidamide
CID 55282851
1-(benzotriazol-1-yl)-3-(2-methoxyphenyl)propan-1-one
CID 58271079
3-(benzotriazol-1-yl)hexan-2-one
CID 154962693
benzotriazol-1-yl-[4-(2-methylpropoxy)phenyl]methanone
CID 4937009
2-(benzotriazol-1-yl)prop-2-enoic acid
CID 174497195
octadecyl benzotriazole-1-carboxylate
CID 174727674
hexyl benzotriazole-1-carboxylate
CID 67887474
1-(benzotriazol-1-yl)-2-(2-fluorophenoxy)ethanone
CID 751346

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-(benzotriazol-1-yl)pentane-1,4-dione?
The IUPAC name of (3S)-3-amino-1-(benzotriazol-1-yl)pentane-1,4-dione (CID 121390098) is (3S)-3-amino-1-(benzotriazol-1-yl)pentane-1,4-dione.
What is the SMILES notation for (3S)-3-amino-1-(benzotriazol-1-yl)pentane-1,4-dione?
The canonical SMILES for (3S)-3-amino-1-(benzotriazol-1-yl)pentane-1,4-dione is CC(=O)[C@@H](N)CC(=O)n1nnc2ccccc21.
What is the InChIKey of (3S)-3-amino-1-(benzotriazol-1-yl)pentane-1,4-dione?
The InChIKey is ANAUGOLAGNUTFX-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-7(16)8(12)6-11(17)15-10-5-3-2-4-9(10)13-14-15/h2-5,8H,6,12H2,1H3/t8-/m0/s1.
What are the key properties of (3S)-3-amino-1-(benzotriazol-1-yl)pentane-1,4-dione?
(3S)-3-amino-1-(benzotriazol-1-yl)pentane-1,4-dione has a molecular weight of 232.24 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-(benzotriazol-1-yl)pentane-1,4-dione is sourced from PubChem (CID 121390098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).