1-[4-(aminomethyl)triazol-1-yl]anthracene-9,10-dione

C17H12N4O2 — CID 82199246

IUPAC1-[4-(aminomethyl)triazol-1-yl]anthracene-9,10-dione
SMILESNCc1cn(-c2cccc3c2C(=O)c2ccccc2C3=O)nn1
InChIInChI=1S/C17H12N4O2/c18-8-10-9-21(20-19-10)14-7-3-6-13-15(14)17(23)12-5-2-1-4-11(12)16(13)22/h1-7,9H,8,18H2
InChIKeyUGQDIEOYRTVLDQ-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.50
Rot. Bonds2

About 1-[4-(aminomethyl)triazol-1-yl]anthracene-9,10-dione

1-[4-(aminomethyl)triazol-1-yl]anthracene-9,10-dione (PubChem CID 82199246) has the molecular formula C17H12N4O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 1-[4-(aminomethyl)triazol-1-yl]anthracene-9,10-dione.

Molecular Properties

Compound Name1-[4-(aminomethyl)triazol-1-yl]anthracene-9,10-dione
PubChem CID82199246
Molecular FormulaC17H12N4O2
Molecular Weight304.31 g/mol
Exact Mass304.10
IUPAC Name1-[4-(aminomethyl)triazol-1-yl]anthracene-9,10-dione
SMILESNCc1cn(-c2cccc3c2C(=O)c2ccccc2C3=O)nn1
InChIInChI=1S/C17H12N4O2/c18-8-10-9-21(20-19-10)14-7-3-6-13-15(14)17(23)12-5-2-1-4-11(12)16(13)22/h1-7,9H,8,18H2
InChIKeyUGQDIEOYRTVLDQ-UHFFFAOYSA-N
XLogP1.50
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.50
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

[1-(2-methylquinolin-8-yl)triazol-4-yl]methanamine
CID 55153081
2-(1-naphthalen-1-yltriazol-4-yl)ethanamine
CID 116641542
2-[1-[2-(difluoromethoxy)phenyl]triazol-4-yl]ethanamine
CID 116641561
1-(9,10-dioxoanthracen-1-yl)-5-methyltriazole-4-carbaldehyde
CID 94938900
2-[4-(fluoromethyl)triazol-1-yl]aniline
CID 119053805
anthracene-9,10-dione;1-methylanthracene-9,10-dione
CID 158636797
CID 67824005
CID 67824005
[1-[3-(difluoromethyl)phenyl]triazol-4-yl]methanamine
CID 130302363
2-amino-3-[1-(2,3-dimethylphenyl)triazol-4-yl]propanoic acid
CID 116734767
2-[[1-(1,4-dioxonaphthalen-2-yl)triazol-4-yl]methyl]isoindole-1,3-dione
CID 73351877
1-aminoanthracene-9,10-dione;dichloromethane
CID 160969534
[1-(2-propan-2-ylphenyl)triazol-4-yl]methanol
CID 62400894

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)triazol-1-yl]anthracene-9,10-dione?
The IUPAC name of 1-[4-(aminomethyl)triazol-1-yl]anthracene-9,10-dione (CID 82199246) is 1-[4-(aminomethyl)triazol-1-yl]anthracene-9,10-dione.
What is the SMILES notation for 1-[4-(aminomethyl)triazol-1-yl]anthracene-9,10-dione?
The canonical SMILES for 1-[4-(aminomethyl)triazol-1-yl]anthracene-9,10-dione is NCc1cn(-c2cccc3c2C(=O)c2ccccc2C3=O)nn1.
What is the InChIKey of 1-[4-(aminomethyl)triazol-1-yl]anthracene-9,10-dione?
The InChIKey is UGQDIEOYRTVLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2/c18-8-10-9-21(20-19-10)14-7-3-6-13-15(14)17(23)12-5-2-1-4-11(12)16(13)22/h1-7,9H,8,18H2.
What are the key properties of 1-[4-(aminomethyl)triazol-1-yl]anthracene-9,10-dione?
1-[4-(aminomethyl)triazol-1-yl]anthracene-9,10-dione has a molecular weight of 304.31 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)triazol-1-yl]anthracene-9,10-dione is sourced from PubChem (CID 82199246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).