2-(benzotriazol-1-yl)-3-(3-hydroxypropylamino)naphthalene-1,4-dione

C19H16N4O3 — CID 4697720

IUPAC2-(benzotriazol-1-yl)-3-(3-hydroxypropylamino)naphthalene-1,4-dione
SMILESO=C1C(NCCCO)=C(n2nnc3ccccc32)C(=O)c2ccccc21
InChIInChI=1S/C19H16N4O3/c24-11-5-10-20-16-17(23-15-9-4-3-8-14(15)21-22-23)19(26)13-7-2-1-6-12(13)18(16)25/h1-4,6-9,20,24H,5,10-11H2
InChIKeyVIJAECDSYNZTHJ-UHFFFAOYSA-N
MW348.36 g/mol
LogP1.65
Rot. Bonds5

About 2-(benzotriazol-1-yl)-3-(3-hydroxypropylamino)naphthalene-1,4-dione

2-(benzotriazol-1-yl)-3-(3-hydroxypropylamino)naphthalene-1,4-dione (PubChem CID 4697720) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-3-(3-hydroxypropylamino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-3-(3-hydroxypropylamino)naphthalene-1,4-dione
PubChem CID4697720
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name2-(benzotriazol-1-yl)-3-(3-hydroxypropylamino)naphthalene-1,4-dione
SMILESO=C1C(NCCCO)=C(n2nnc3ccccc32)C(=O)c2ccccc21
InChIInChI=1S/C19H16N4O3/c24-11-5-10-20-16-17(23-15-9-4-3-8-14(15)21-22-23)19(26)13-7-2-1-6-12(13)18(16)25/h1-4,6-9,20,24H,5,10-11H2
InChIKeyVIJAECDSYNZTHJ-UHFFFAOYSA-N
XLogP1.65
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(benzotriazol-1-yl)-3-(propylamino)naphthalene-1,4-dione
CID 4697714
2-(benzotriazol-1-yl)-3-[4-(diethylamino)anilino]naphthalene-1,4-dione
CID 3787535
3-(benzotriazol-1-yl)butan-1-ol
CID 130123820
(3S)-3-(benzotriazol-1-yl)butan-1-ol
CID 102325183
2-(10-hydroxydecylamino)naphthalene-1,4-dione
CID 71295511
4-(benzotriazol-1-yl)benzene-1,3-diol
CID 19816499
2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]-3-naphthalen-2-ylpropanamide
CID 25067439
2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]-1-phenylethanone
CID 2850068
2-(benzotriazol-1-yl)benzene-1,3-dicarboxylic acid
CID 67391160
1-hydroxybenzotriazole;methanesulfonic acid
CID 23179795
3-(3-fluorophenyl)-2-[2-(3-hydroxypropylamino)benzimidazol-1-yl]propanamide
CID 25067416
[2-(benzotriazol-1-yl)-6-fluorophenyl]methanol
CID 114065329

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-3-(3-hydroxypropylamino)naphthalene-1,4-dione?
The IUPAC name of 2-(benzotriazol-1-yl)-3-(3-hydroxypropylamino)naphthalene-1,4-dione (CID 4697720) is 2-(benzotriazol-1-yl)-3-(3-hydroxypropylamino)naphthalene-1,4-dione.
What is the SMILES notation for 2-(benzotriazol-1-yl)-3-(3-hydroxypropylamino)naphthalene-1,4-dione?
The canonical SMILES for 2-(benzotriazol-1-yl)-3-(3-hydroxypropylamino)naphthalene-1,4-dione is O=C1C(NCCCO)=C(n2nnc3ccccc32)C(=O)c2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)-3-(3-hydroxypropylamino)naphthalene-1,4-dione?
The InChIKey is VIJAECDSYNZTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3/c24-11-5-10-20-16-17(23-15-9-4-3-8-14(15)21-22-23)19(26)13-7-2-1-6-12(13)18(16)25/h1-4,6-9,20,24H,5,10-11H2.
What are the key properties of 2-(benzotriazol-1-yl)-3-(3-hydroxypropylamino)naphthalene-1,4-dione?
2-(benzotriazol-1-yl)-3-(3-hydroxypropylamino)naphthalene-1,4-dione has a molecular weight of 348.36 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-3-(3-hydroxypropylamino)naphthalene-1,4-dione is sourced from PubChem (CID 4697720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).