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

C19H16N4O2 — CID 4697714

IUPAC2-(benzotriazol-1-yl)-3-(propylamino)naphthalene-1,4-dione
SMILESCCCNC1=C(n2nnc3ccccc32)C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16N4O2/c1-2-11-20-16-17(23-15-10-6-5-9-14(15)21-22-23)19(25)13-8-4-3-7-12(13)18(16)24/h3-10,20H,2,11H2,1H3
InChIKeyLVWBHFIUPFCVNS-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.68
Rot. Bonds4

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

2-(benzotriazol-1-yl)-3-(propylamino)naphthalene-1,4-dione (PubChem CID 4697714) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-3-(propylamino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-3-(propylamino)naphthalene-1,4-dione
PubChem CID4697714
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name2-(benzotriazol-1-yl)-3-(propylamino)naphthalene-1,4-dione
SMILESCCCNC1=C(n2nnc3ccccc32)C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16N4O2/c1-2-11-20-16-17(23-15-10-6-5-9-14(15)21-22-23)19(25)13-8-4-3-7-12(13)18(16)24/h3-10,20H,2,11H2,1H3
InChIKeyLVWBHFIUPFCVNS-UHFFFAOYSA-N
XLogP2.68
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(benzotriazol-1-yl)-3-(3-hydroxypropylamino)naphthalene-1,4-dione
CID 4697720
2-(benzotriazol-1-yl)-3-[4-(diethylamino)anilino]naphthalene-1,4-dione
CID 3787535
6-(benzotriazol-1-yl)-4-N-propylpyrimidine-4,5-diamine
CID 19135548
4-(benzotriazol-1-yl)-N-propylpentan-1-amine
CID 62448554
1-[4-[4-(benzotriazol-1-yl)-2,5-dipropylphenyl]-2,5-dipropylphenyl]benzotriazole
CID 59246688
1-pentylsulfonylbenzotriazole
CID 69167737
anthracene-9,10-dione;propane
CID 162068050
N-(benzotriazol-1-ylmethyl)undecan-1-amine
CID 87833525
N-ethylbenzotriazol-1-amine
CID 89402621
2-(benzotriazol-1-yl)-N-tert-butylpentan-1-amine
CID 83044953
N-[2-(benzotriazol-1-yl)ethyl]pentan-2-amine
CID 55087940
1-(2-ethyl-3-methylphenyl)benzotriazole
CID 167170064

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-3-(propylamino)naphthalene-1,4-dione?
The IUPAC name of 2-(benzotriazol-1-yl)-3-(propylamino)naphthalene-1,4-dione (CID 4697714) is 2-(benzotriazol-1-yl)-3-(propylamino)naphthalene-1,4-dione.
What is the SMILES notation for 2-(benzotriazol-1-yl)-3-(propylamino)naphthalene-1,4-dione?
The canonical SMILES for 2-(benzotriazol-1-yl)-3-(propylamino)naphthalene-1,4-dione is CCCNC1=C(n2nnc3ccccc32)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(benzotriazol-1-yl)-3-(propylamino)naphthalene-1,4-dione?
The InChIKey is LVWBHFIUPFCVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-2-11-20-16-17(23-15-10-6-5-9-14(15)21-22-23)19(25)13-8-4-3-7-12(13)18(16)24/h3-10,20H,2,11H2,1H3.
What are the key properties of 2-(benzotriazol-1-yl)-3-(propylamino)naphthalene-1,4-dione?
2-(benzotriazol-1-yl)-3-(propylamino)naphthalene-1,4-dione has a molecular weight of 332.36 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-3-(propylamino)naphthalene-1,4-dione is sourced from PubChem (CID 4697714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).