1-(9,10-dioxoanthracen-1-yl)-5-methyltriazole-4-carbaldehyde

C18H11N3O3 — CID 94938900

IUPAC1-(9,10-dioxoanthracen-1-yl)-5-methyltriazole-4-carbaldehyde
SMILESCc1c(C=O)nnn1-c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H11N3O3/c1-10-14(9-22)19-20-21(10)15-8-4-7-13-16(15)18(24)12-6-3-2-5-11(12)17(13)23/h2-9H,1H3
InChIKeySVQRVDGNLDDFLP-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.16
Rot. Bonds2

About 1-(9,10-dioxoanthracen-1-yl)-5-methyltriazole-4-carbaldehyde

1-(9,10-dioxoanthracen-1-yl)-5-methyltriazole-4-carbaldehyde (PubChem CID 94938900) has the molecular formula C18H11N3O3 and a molecular weight of 317.30 g/mol. Its IUPAC name is 1-(9,10-dioxoanthracen-1-yl)-5-methyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(9,10-dioxoanthracen-1-yl)-5-methyltriazole-4-carbaldehyde
PubChem CID94938900
Molecular FormulaC18H11N3O3
Molecular Weight317.30 g/mol
Exact Mass317.08
IUPAC Name1-(9,10-dioxoanthracen-1-yl)-5-methyltriazole-4-carbaldehyde
SMILESCc1c(C=O)nnn1-c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H11N3O3/c1-10-14(9-22)19-20-21(10)15-8-4-7-13-16(15)18(24)12-6-3-2-5-11(12)17(13)23/h2-9H,1H3
InChIKeySVQRVDGNLDDFLP-UHFFFAOYSA-N
XLogP2.16
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethylphenyl)-5-methyltriazole-4-carbaldehyde
CID 82195057
1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carbaldehyde
CID 82196367
1-(2-ethylphenyl)-5-(2-methylphenyl)triazole-4-carbaldehyde
CID 82195099
5-(2-methylpropyl)-1-naphthalen-1-yltriazole-4-carbaldehyde
CID 82199745
anthracene-9,10-dione;1-methylanthracene-9,10-dione
CID 158636797
1-(4-iodophenyl)-5-methyltriazole-4-carbaldehyde
CID 94937669
1-[4-(aminomethyl)triazol-1-yl]anthracene-9,10-dione
CID 82199246
5-ethyl-1-(2-methylphenyl)triazole-4-carbaldehyde
CID 82198163
1-(2-fluorophenyl)-5-propan-2-yltriazole-4-carbaldehyde
CID 82196457
1-[4-(dimethylamino)phenyl]-5-methyltriazole-4-carbaldehyde
CID 82199624
5-(3,4-dimethylphenyl)-1-(2-methylphenyl)triazole-4-carbaldehyde
CID 82198214
5-(2-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220814

Frequently Asked Questions

What is the IUPAC name of 1-(9,10-dioxoanthracen-1-yl)-5-methyltriazole-4-carbaldehyde?
The IUPAC name of 1-(9,10-dioxoanthracen-1-yl)-5-methyltriazole-4-carbaldehyde (CID 94938900) is 1-(9,10-dioxoanthracen-1-yl)-5-methyltriazole-4-carbaldehyde.
What is the SMILES notation for 1-(9,10-dioxoanthracen-1-yl)-5-methyltriazole-4-carbaldehyde?
The canonical SMILES for 1-(9,10-dioxoanthracen-1-yl)-5-methyltriazole-4-carbaldehyde is Cc1c(C=O)nnn1-c1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-(9,10-dioxoanthracen-1-yl)-5-methyltriazole-4-carbaldehyde?
The InChIKey is SVQRVDGNLDDFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O3/c1-10-14(9-22)19-20-21(10)15-8-4-7-13-16(15)18(24)12-6-3-2-5-11(12)17(13)23/h2-9H,1H3.
What are the key properties of 1-(9,10-dioxoanthracen-1-yl)-5-methyltriazole-4-carbaldehyde?
1-(9,10-dioxoanthracen-1-yl)-5-methyltriazole-4-carbaldehyde has a molecular weight of 317.30 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9,10-dioxoanthracen-1-yl)-5-methyltriazole-4-carbaldehyde is sourced from PubChem (CID 94938900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).