1-[[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]methyl]benzotriazole

C24H24N6 — CID 137424006

IUPAC1-[[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]methyl]benzotriazole
SMILESCc1ccc(C)n1-c1cc(Cn2nnc3ccccc32)cc(-n2c(C)ccc2C)n1
InChIInChI=1S/C24H24N6/c1-16-9-10-17(2)29(16)23-13-20(14-24(25-23)30-18(3)11-12-19(30)4)15-28-22-8-6-5-7-21(22)26-27-28/h5-14H,15H2,1-4H3
InChIKeyCACZSIBQROKAEJ-UHFFFAOYSA-N
MW396.50 g/mol
LogP4.69
Rot. Bonds4

About 1-[[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]methyl]benzotriazole

1-[[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]methyl]benzotriazole (PubChem CID 137424006) has the molecular formula C24H24N6 and a molecular weight of 396.50 g/mol. Its IUPAC name is 1-[[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]methyl]benzotriazole.

Molecular Properties

Compound Name1-[[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]methyl]benzotriazole
PubChem CID137424006
Molecular FormulaC24H24N6
Molecular Weight396.50 g/mol
Exact Mass396.21
IUPAC Name1-[[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]methyl]benzotriazole
SMILESCc1ccc(C)n1-c1cc(Cn2nnc3ccccc32)cc(-n2c(C)ccc2C)n1
InChIInChI=1S/C24H24N6/c1-16-9-10-17(2)29(16)23-13-20(14-24(25-23)30-18(3)11-12-19(30)4)15-28-22-8-6-5-7-21(22)26-27-28/h5-14H,15H2,1-4H3
InChIKeyCACZSIBQROKAEJ-UHFFFAOYSA-N
XLogP4.69
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]benzotriazole
CID 894883
1-[[4-(benzotriazol-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzotriazole
CID 5080622
1-[(4-chloro-3-methoxyphenyl)methyl]benzotriazole
CID 90392764
4-(benzotriazol-1-ylmethyl)-2-methoxyphenol
CID 6498136
[4-(benzotriazol-1-ylmethyl)phenyl] acetate
CID 89269393
1-[(2,4,6-trimethoxyphenyl)methyl]benzotriazole
CID 3839350
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
1-[(3-methyl-2-phenylphenyl)methyl]benzotriazole
CID 134125631
1-(2-methylsulfanylethyl)benzotriazole
CID 131018915
3-(benzotriazol-1-yl)-2-methylpropan-1-amine
CID 62448363
4-(benzotriazol-1-ylmethyl)-N-(2-methylphenyl)benzamide
CID 8872279
2-(benzotriazol-1-yl)-4-(benzotriazol-1-ylmethyl)benzonitrile
CID 155216027

Frequently Asked Questions

What is the IUPAC name of 1-[[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]methyl]benzotriazole?
The IUPAC name of 1-[[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]methyl]benzotriazole (CID 137424006) is 1-[[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]methyl]benzotriazole.
What is the SMILES notation for 1-[[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]methyl]benzotriazole?
The canonical SMILES for 1-[[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]methyl]benzotriazole is Cc1ccc(C)n1-c1cc(Cn2nnc3ccccc32)cc(-n2c(C)ccc2C)n1.
What is the InChIKey of 1-[[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]methyl]benzotriazole?
The InChIKey is CACZSIBQROKAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6/c1-16-9-10-17(2)29(16)23-13-20(14-24(25-23)30-18(3)11-12-19(30)4)15-28-22-8-6-5-7-21(22)26-27-28/h5-14H,15H2,1-4H3.
What are the key properties of 1-[[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]methyl]benzotriazole?
1-[[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]methyl]benzotriazole has a molecular weight of 396.50 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]methyl]benzotriazole is sourced from PubChem (CID 137424006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).