1-[[4-(benzotriazol-1-ylmethyl)piperazin-1-yl]methyl]benzotriazole

C18H20N8 — CID 685631

IUPAC1-[[4-(benzotriazol-1-ylmethyl)piperazin-1-yl]methyl]benzotriazole
SMILESc1ccc2c(c1)nnn2CN1CCN(Cn2nnc3ccccc32)CC1
InChIInChI=1S/C18H20N8/c1-3-7-17-15(5-1)19-21-25(17)13-23-9-11-24(12-10-23)14-26-18-8-4-2-6-16(18)20-22-26/h1-8H,9-14H2
InChIKeyGHFMAGIVRSVEJW-UHFFFAOYSA-N
MW348.41 g/mol
LogP1.41
Rot. Bonds4

About 1-[[4-(benzotriazol-1-ylmethyl)piperazin-1-yl]methyl]benzotriazole

1-[[4-(benzotriazol-1-ylmethyl)piperazin-1-yl]methyl]benzotriazole (PubChem CID 685631) has the molecular formula C18H20N8 and a molecular weight of 348.41 g/mol. Its IUPAC name is 1-[[4-(benzotriazol-1-ylmethyl)piperazin-1-yl]methyl]benzotriazole.

Molecular Properties

Compound Name1-[[4-(benzotriazol-1-ylmethyl)piperazin-1-yl]methyl]benzotriazole
PubChem CID685631
Molecular FormulaC18H20N8
Molecular Weight348.41 g/mol
Exact Mass348.18
IUPAC Name1-[[4-(benzotriazol-1-ylmethyl)piperazin-1-yl]methyl]benzotriazole
SMILESc1ccc2c(c1)nnn2CN1CCN(Cn2nnc3ccccc32)CC1
InChIInChI=1S/C18H20N8/c1-3-7-17-15(5-1)19-21-25(17)13-23-9-11-24(12-10-23)14-26-18-8-4-2-6-16(18)20-22-26/h1-8H,9-14H2
InChIKeyGHFMAGIVRSVEJW-UHFFFAOYSA-N
XLogP1.41
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(benzotriazol-1-ylmethyl)piperazin-1-yl]methyl]benzotriazole?
The IUPAC name of 1-[[4-(benzotriazol-1-ylmethyl)piperazin-1-yl]methyl]benzotriazole (CID 685631) is 1-[[4-(benzotriazol-1-ylmethyl)piperazin-1-yl]methyl]benzotriazole.
What is the SMILES notation for 1-[[4-(benzotriazol-1-ylmethyl)piperazin-1-yl]methyl]benzotriazole?
The canonical SMILES for 1-[[4-(benzotriazol-1-ylmethyl)piperazin-1-yl]methyl]benzotriazole is c1ccc2c(c1)nnn2CN1CCN(Cn2nnc3ccccc32)CC1.
What is the InChIKey of 1-[[4-(benzotriazol-1-ylmethyl)piperazin-1-yl]methyl]benzotriazole?
The InChIKey is GHFMAGIVRSVEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8/c1-3-7-17-15(5-1)19-21-25(17)13-23-9-11-24(12-10-23)14-26-18-8-4-2-6-16(18)20-22-26/h1-8H,9-14H2.
What are the key properties of 1-[[4-(benzotriazol-1-ylmethyl)piperazin-1-yl]methyl]benzotriazole?
1-[[4-(benzotriazol-1-ylmethyl)piperazin-1-yl]methyl]benzotriazole has a molecular weight of 348.41 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(benzotriazol-1-ylmethyl)piperazin-1-yl]methyl]benzotriazole is sourced from PubChem (CID 685631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).