[5-(benzotriazol-1-yl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-(4-methoxyphenyl)diazene

C22H18N8O2 — CID 3769111

IUPAC[5-(benzotriazol-1-yl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-(4-methoxyphenyl)diazene
SMILESCOc1ccc(/N=N/c2nc(-n3nnc4ccccc43)nn2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H18N8O2/c1-31-17-11-7-15(8-12-17)24-26-21-23-22(30-20-6-4-3-5-19(20)25-28-30)27-29(21)16-9-13-18(32-2)14-10-16/h3-14H,1-2H3/b26-24+
InChIKeyXQDWAWPQJONVPB-SHHOIMCASA-N
MW426.44 g/mol
LogP4.43
Rot. Bonds6

About [5-(benzotriazol-1-yl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-(4-methoxyphenyl)diazene

[5-(benzotriazol-1-yl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-(4-methoxyphenyl)diazene (PubChem CID 3769111) has the molecular formula C22H18N8O2 and a molecular weight of 426.44 g/mol. Its IUPAC name is [5-(benzotriazol-1-yl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-(4-methoxyphenyl)diazene.

Molecular Properties

Compound Name[5-(benzotriazol-1-yl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-(4-methoxyphenyl)diazene
PubChem CID3769111
Molecular FormulaC22H18N8O2
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC Name[5-(benzotriazol-1-yl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-(4-methoxyphenyl)diazene
SMILESCOc1ccc(/N=N/c2nc(-n3nnc4ccccc43)nn2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H18N8O2/c1-31-17-11-7-15(8-12-17)24-26-21-23-22(30-20-6-4-3-5-19(20)25-28-30)27-29(21)16-9-13-18(32-2)14-10-16/h3-14H,1-2H3/b26-24+
InChIKeyXQDWAWPQJONVPB-SHHOIMCASA-N
XLogP4.43
TPSA104.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-isocyanatophenyl)benzotriazole
CID 169354613
4-(benzotriazol-1-yl)-6-methoxy-1,3,5-triazin-2-amine
CID 80854027
4-(benzotriazol-1-yl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-5-amine
CID 19139045
1-[4-(benzotriazol-1-yl)phenyl]-N-methylmethanimine
CID 134591552
4-(benzotriazol-1-yl)-6-methoxy-2-methylquinoline
CID 110435993
1-(2-methoxyphenyl)benzotriazole
CID 53415460
1-(3,4,5-trimethoxyphenyl)benzotriazole
CID 175194463
3-(4-methoxyphenyl)furo[3,4-d]triazole-4,6-dione
CID 82369496
1-(5-methoxy-1H-indazol-3-yl)benzotriazole
CID 45104175
(1S)-1-[4-(5-methoxybenzotriazol-1-yl)phenyl]ethanamine
CID 164599725
N-(4-methoxyphenyl)benzotriazole-1-carboxamide
CID 87105229
3-(4-methoxyphenyl)-5-methyltriazolo[4,5-b]pyridine
CID 89432212

Frequently Asked Questions

What is the IUPAC name of [5-(benzotriazol-1-yl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-(4-methoxyphenyl)diazene?
The IUPAC name of [5-(benzotriazol-1-yl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-(4-methoxyphenyl)diazene (CID 3769111) is [5-(benzotriazol-1-yl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-(4-methoxyphenyl)diazene.
What is the SMILES notation for [5-(benzotriazol-1-yl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-(4-methoxyphenyl)diazene?
The canonical SMILES for [5-(benzotriazol-1-yl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-(4-methoxyphenyl)diazene is COc1ccc(/N=N/c2nc(-n3nnc4ccccc43)nn2-c2ccc(OC)cc2)cc1.
What is the InChIKey of [5-(benzotriazol-1-yl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-(4-methoxyphenyl)diazene?
The InChIKey is XQDWAWPQJONVPB-SHHOIMCASA-N. The full InChI is InChI=1S/C22H18N8O2/c1-31-17-11-7-15(8-12-17)24-26-21-23-22(30-20-6-4-3-5-19(20)25-28-30)27-29(21)16-9-13-18(32-2)14-10-16/h3-14H,1-2H3/b26-24+.
What are the key properties of [5-(benzotriazol-1-yl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-(4-methoxyphenyl)diazene?
[5-(benzotriazol-1-yl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-(4-methoxyphenyl)diazene has a molecular weight of 426.44 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzotriazol-1-yl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-(4-methoxyphenyl)diazene is sourced from PubChem (CID 3769111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).