1-[bis(benzotriazol-1-yl)methyl]benzotriazole

C19H13N9 — CID 3733734

IUPAC1-[bis(benzotriazol-1-yl)methyl]benzotriazole
SMILESc1ccc2c(c1)nnn2C(n1nnc2ccccc21)n1nnc2ccccc21
InChIInChI=1S/C19H13N9/c1-4-10-16-13(7-1)20-23-26(16)19(27-17-11-5-2-8-14(17)21-24-27)28-18-12-6-3-9-15(18)22-25-28/h1-12,19H
InChIKeyVENLCXAGJRTBFL-UHFFFAOYSA-N
MW367.38 g/mol
LogP2.47
Rot. Bonds3

About 1-[bis(benzotriazol-1-yl)methyl]benzotriazole

1-[bis(benzotriazol-1-yl)methyl]benzotriazole (PubChem CID 3733734) has the molecular formula C19H13N9 and a molecular weight of 367.38 g/mol. Its IUPAC name is 1-[bis(benzotriazol-1-yl)methyl]benzotriazole.

Molecular Properties

Compound Name1-[bis(benzotriazol-1-yl)methyl]benzotriazole
PubChem CID3733734
Molecular FormulaC19H13N9
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Name1-[bis(benzotriazol-1-yl)methyl]benzotriazole
SMILESc1ccc2c(c1)nnn2C(n1nnc2ccccc21)n1nnc2ccccc21
InChIInChI=1S/C19H13N9/c1-4-10-16-13(7-1)20-23-26(16)19(27-17-11-5-2-8-14(17)21-24-27)28-18-12-6-3-9-15(18)22-25-28/h1-12,19H
InChIKeyVENLCXAGJRTBFL-UHFFFAOYSA-N
XLogP2.47
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(benzotriazol-1-yl)methyl]benzotriazole?
The IUPAC name of 1-[bis(benzotriazol-1-yl)methyl]benzotriazole (CID 3733734) is 1-[bis(benzotriazol-1-yl)methyl]benzotriazole.
What is the SMILES notation for 1-[bis(benzotriazol-1-yl)methyl]benzotriazole?
The canonical SMILES for 1-[bis(benzotriazol-1-yl)methyl]benzotriazole is c1ccc2c(c1)nnn2C(n1nnc2ccccc21)n1nnc2ccccc21.
What is the InChIKey of 1-[bis(benzotriazol-1-yl)methyl]benzotriazole?
The InChIKey is VENLCXAGJRTBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N9/c1-4-10-16-13(7-1)20-23-26(16)19(27-17-11-5-2-8-14(17)21-24-27)28-18-12-6-3-9-15(18)22-25-28/h1-12,19H.
What are the key properties of 1-[bis(benzotriazol-1-yl)methyl]benzotriazole?
1-[bis(benzotriazol-1-yl)methyl]benzotriazole has a molecular weight of 367.38 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(benzotriazol-1-yl)methyl]benzotriazole is sourced from PubChem (CID 3733734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).