1,7-bis(4-methoxyphenyl)triazolo[4,5-f]benzotriazole-4,8-dione

C100H70N30O20 — CID 139192212

IUPAC1,7-bis(4-methoxyphenyl)triazolo[4,5-f]benzotriazole-4,8-dione
SMILESCOc1ccc(-n2nnc3c2C(=O)c2c(nnn2-c2ccc(OC)cc2)C3=O)cc1.COc1ccc(-n2nnc3c2C(=O)c2c(nnn2-c2ccc(OC)cc2)C3=O)cc1.COc1ccc(-n2nnc3c2C(=O)c2c(nnn2-c2ccc(OC)cc2)C3=O)cc1.COc1ccc(-n2nnc3c2C(=O)c2c(nnn2-c2ccc(OC)cc2)C3=O)cc1.COc1ccc(-n2nnc3c2C(=O)c2c(nnn2-c2ccc(OC)cc2)C3=O)cc1
InChIInChI=1S/5C20H14N6O4/c5*1-29-13-7-3-11(4-8-13)25-17-15(21-23-25)19(27)16-18(20(17)28)26(24-22-16)12-5-9-14(30-2)10-6-12/h5*3-10H,1-2H3
InChIKeyWPEMWIPGKVGGCV-UHFFFAOYSA-N
MW2011.85 g/mol
LogP8.20
Rot. Bonds20

About 1,7-bis(4-methoxyphenyl)triazolo[4,5-f]benzotriazole-4,8-dione

1,7-bis(4-methoxyphenyl)triazolo[4,5-f]benzotriazole-4,8-dione (PubChem CID 139192212) has the molecular formula C100H70N30O20 and a molecular weight of 2011.85 g/mol. Its IUPAC name is 1,7-bis(4-methoxyphenyl)triazolo[4,5-f]benzotriazole-4,8-dione.

Molecular Properties

Compound Name1,7-bis(4-methoxyphenyl)triazolo[4,5-f]benzotriazole-4,8-dione
PubChem CID139192212
Molecular FormulaC100H70N30O20
Molecular Weight2011.85 g/mol
Exact Mass2010.54
IUPAC Name1,7-bis(4-methoxyphenyl)triazolo[4,5-f]benzotriazole-4,8-dione
SMILESCOc1ccc(-n2nnc3c2C(=O)c2c(nnn2-c2ccc(OC)cc2)C3=O)cc1.COc1ccc(-n2nnc3c2C(=O)c2c(nnn2-c2ccc(OC)cc2)C3=O)cc1.COc1ccc(-n2nnc3c2C(=O)c2c(nnn2-c2ccc(OC)cc2)C3=O)cc1.COc1ccc(-n2nnc3c2C(=O)c2c(nnn2-c2ccc(OC)cc2)C3=O)cc1.COc1ccc(-n2nnc3c2C(=O)c2c(nnn2-c2ccc(OC)cc2)C3=O)cc1
InChIInChI=1S/5C20H14N6O4/c5*1-29-13-7-3-11(4-8-13)25-17-15(21-23-25)19(27)16-18(20(17)28)26(24-22-16)12-5-9-14(30-2)10-6-12/h5*3-10H,1-2H3
InChIKeyWPEMWIPGKVGGCV-UHFFFAOYSA-N
XLogP8.20
TPSA570.10 Ų
H-Bond Donors
H-Bond Acceptors50
Rotatable Bonds20
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002011.85
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)furo[3,4-d]triazole-4,6-dione
CID 82369496
1,5-bis(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937024
1-(4-methoxyphenyl)-4-methyltetrazol-5-one
CID 139194376
1-(4-methoxyphenyl)-4-(4-methoxyphenyl)sulfonyl-5-methyltriazole
CID 20865699
5-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937028
5-(4-ethylphenyl)-3-(4-methoxyphenyl)triazol-4-amine
CID 82370104
5-cyclobutyl-1-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 82196251
4-[4-(aminomethyl)-5-(4-methoxyphenyl)triazol-1-yl]phenol
CID 82194969
1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazol-4-amine
CID 73333291
1-[1-(4-methoxyphenyl)tetrazol-5-yl]propan-2-one
CID 166338434
3-(4-methoxyphenyl)-5-methyltriazolo[4,5-b]pyridine
CID 89432212
5-tert-butyl-3-(4-methoxyphenyl)triazol-4-amine
CID 166024360

Frequently Asked Questions

What is the IUPAC name of 1,7-bis(4-methoxyphenyl)triazolo[4,5-f]benzotriazole-4,8-dione?
The IUPAC name of 1,7-bis(4-methoxyphenyl)triazolo[4,5-f]benzotriazole-4,8-dione (CID 139192212) is 1,7-bis(4-methoxyphenyl)triazolo[4,5-f]benzotriazole-4,8-dione.
What is the SMILES notation for 1,7-bis(4-methoxyphenyl)triazolo[4,5-f]benzotriazole-4,8-dione?
The canonical SMILES for 1,7-bis(4-methoxyphenyl)triazolo[4,5-f]benzotriazole-4,8-dione is COc1ccc(-n2nnc3c2C(=O)c2c(nnn2-c2ccc(OC)cc2)C3=O)cc1.COc1ccc(-n2nnc3c2C(=O)c2c(nnn2-c2ccc(OC)cc2)C3=O)cc1.COc1ccc(-n2nnc3c2C(=O)c2c(nnn2-c2ccc(OC)cc2)C3=O)cc1.COc1ccc(-n2nnc3c2C(=O)c2c(nnn2-c2ccc(OC)cc2)C3=O)cc1.COc1ccc(-n2nnc3c2C(=O)c2c(nnn2-c2ccc(OC)cc2)C3=O)cc1.
What is the InChIKey of 1,7-bis(4-methoxyphenyl)triazolo[4,5-f]benzotriazole-4,8-dione?
The InChIKey is WPEMWIPGKVGGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/5C20H14N6O4/c5*1-29-13-7-3-11(4-8-13)25-17-15(21-23-25)19(27)16-18(20(17)28)26(24-22-16)12-5-9-14(30-2)10-6-12/h5*3-10H,1-2H3.
What are the key properties of 1,7-bis(4-methoxyphenyl)triazolo[4,5-f]benzotriazole-4,8-dione?
1,7-bis(4-methoxyphenyl)triazolo[4,5-f]benzotriazole-4,8-dione has a molecular weight of 2011.85 g/mol, XLogP of 8.20, 20 rotatable bonds, 0 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(4-methoxyphenyl)triazolo[4,5-f]benzotriazole-4,8-dione is sourced from PubChem (CID 139192212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).