1-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzotriazole

C21H24N8 — CID 652887

IUPAC1-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzotriazole
SMILESCc1ccc(Cn2nnnc2CN2CCC(n3nnc4ccccc43)CC2)cc1
InChIInChI=1S/C21H24N8/c1-16-6-8-17(9-7-16)14-28-21(23-24-26-28)15-27-12-10-18(11-13-27)29-20-5-3-2-4-19(20)22-25-29/h2-9,18H,10-15H2,1H3
InChIKeyWRYKRCYBGZYEDV-UHFFFAOYSA-N
MW388.48 g/mol
LogP2.61
Rot. Bonds5

About 1-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzotriazole

1-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzotriazole (PubChem CID 652887) has the molecular formula C21H24N8 and a molecular weight of 388.48 g/mol. Its IUPAC name is 1-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzotriazole.

Molecular Properties

Compound Name1-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzotriazole
PubChem CID652887
Molecular FormulaC21H24N8
Molecular Weight388.48 g/mol
Exact Mass388.21
IUPAC Name1-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzotriazole
SMILESCc1ccc(Cn2nnnc2CN2CCC(n3nnc4ccccc43)CC2)cc1
InChIInChI=1S/C21H24N8/c1-16-6-8-17(9-7-16)14-28-21(23-24-26-28)15-27-12-10-18(11-13-27)29-20-5-3-2-4-19(20)22-25-29/h2-9,18H,10-15H2,1H3
InChIKeyWRYKRCYBGZYEDV-UHFFFAOYSA-N
XLogP2.61
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzotriazole?
The IUPAC name of 1-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzotriazole (CID 652887) is 1-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzotriazole.
What is the SMILES notation for 1-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzotriazole?
The canonical SMILES for 1-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzotriazole is Cc1ccc(Cn2nnnc2CN2CCC(n3nnc4ccccc43)CC2)cc1.
What is the InChIKey of 1-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzotriazole?
The InChIKey is WRYKRCYBGZYEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8/c1-16-6-8-17(9-7-16)14-28-21(23-24-26-28)15-27-12-10-18(11-13-27)29-20-5-3-2-4-19(20)22-25-29/h2-9,18H,10-15H2,1H3.
What are the key properties of 1-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzotriazole?
1-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzotriazole has a molecular weight of 388.48 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzotriazole is sourced from PubChem (CID 652887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).