4-amino-1-(2H-benzotriazol-5-yl)butan-2-one

C10H12N4O — CID 58055870

IUPAC4-amino-1-(2H-benzotriazol-5-yl)butan-2-one
SMILESNCCC(=O)Cc1ccc2n[nH]nc2c1
InChIInChI=1S/C10H12N4O/c11-4-3-8(15)5-7-1-2-9-10(6-7)13-14-12-9/h1-2,6H,3-5,11H2,(H,12,13,14)
InChIKeyAQUJXAHQMPESEV-UHFFFAOYSA-N
MW204.23 g/mol
LogP0.42
Rot. Bonds4

About 4-amino-1-(2H-benzotriazol-5-yl)butan-2-one

4-amino-1-(2H-benzotriazol-5-yl)butan-2-one (PubChem CID 58055870) has the molecular formula C10H12N4O and a molecular weight of 204.23 g/mol. Its IUPAC name is 4-amino-1-(2H-benzotriazol-5-yl)butan-2-one.

Molecular Properties

Compound Name4-amino-1-(2H-benzotriazol-5-yl)butan-2-one
PubChem CID58055870
Molecular FormulaC10H12N4O
Molecular Weight204.23 g/mol
Exact Mass204.10
IUPAC Name4-amino-1-(2H-benzotriazol-5-yl)butan-2-one
SMILESNCCC(=O)Cc1ccc2n[nH]nc2c1
InChIInChI=1S/C10H12N4O/c11-4-3-8(15)5-7-1-2-9-10(6-7)13-14-12-9/h1-2,6H,3-5,11H2,(H,12,13,14)
InChIKeyAQUJXAHQMPESEV-UHFFFAOYSA-N
XLogP0.42
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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6-amino-1-(3-chlorophenyl)hexan-2-one
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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2H-benzotriazol-5-yl)butan-2-one?
The IUPAC name of 4-amino-1-(2H-benzotriazol-5-yl)butan-2-one (CID 58055870) is 4-amino-1-(2H-benzotriazol-5-yl)butan-2-one.
What is the SMILES notation for 4-amino-1-(2H-benzotriazol-5-yl)butan-2-one?
The canonical SMILES for 4-amino-1-(2H-benzotriazol-5-yl)butan-2-one is NCCC(=O)Cc1ccc2n[nH]nc2c1.
What is the InChIKey of 4-amino-1-(2H-benzotriazol-5-yl)butan-2-one?
The InChIKey is AQUJXAHQMPESEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O/c11-4-3-8(15)5-7-1-2-9-10(6-7)13-14-12-9/h1-2,6H,3-5,11H2,(H,12,13,14).
What are the key properties of 4-amino-1-(2H-benzotriazol-5-yl)butan-2-one?
4-amino-1-(2H-benzotriazol-5-yl)butan-2-one has a molecular weight of 204.23 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2H-benzotriazol-5-yl)butan-2-one is sourced from PubChem (CID 58055870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).