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

C22H26N8 — CID 646842

IUPAC5-methyl-1-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzotriazole
SMILESCc1ccc(Cn2nnnc2CN2CCC(n3nnc4cc(C)ccc43)CC2)cc1
InChIInChI=1S/C22H26N8/c1-16-3-6-18(7-4-16)14-29-22(24-25-27-29)15-28-11-9-19(10-12-28)30-21-8-5-17(2)13-20(21)23-26-30/h3-8,13,19H,9-12,14-15H2,1-2H3
InChIKeyPOCINPNNLOIUKL-UHFFFAOYSA-N
MW402.51 g/mol
LogP2.92
Rot. Bonds5

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

5-methyl-1-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzotriazole (PubChem CID 646842) has the molecular formula C22H26N8 and a molecular weight of 402.51 g/mol. Its IUPAC name is 5-methyl-1-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzotriazole.

Molecular Properties

Compound Name5-methyl-1-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzotriazole
PubChem CID646842
Molecular FormulaC22H26N8
Molecular Weight402.51 g/mol
Exact Mass402.23
IUPAC Name5-methyl-1-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzotriazole
SMILESCc1ccc(Cn2nnnc2CN2CCC(n3nnc4cc(C)ccc43)CC2)cc1
InChIInChI=1S/C22H26N8/c1-16-3-6-18(7-4-16)14-29-22(24-25-27-29)15-28-11-9-19(10-12-28)30-21-8-5-17(2)13-20(21)23-26-30/h3-8,13,19H,9-12,14-15H2,1-2H3
InChIKeyPOCINPNNLOIUKL-UHFFFAOYSA-N
XLogP2.92
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzotriazole?
The IUPAC name of 5-methyl-1-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzotriazole (CID 646842) is 5-methyl-1-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzotriazole.
What is the SMILES notation for 5-methyl-1-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzotriazole?
The canonical SMILES for 5-methyl-1-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzotriazole is Cc1ccc(Cn2nnnc2CN2CCC(n3nnc4cc(C)ccc43)CC2)cc1.
What is the InChIKey of 5-methyl-1-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzotriazole?
The InChIKey is POCINPNNLOIUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8/c1-16-3-6-18(7-4-16)14-29-22(24-25-27-29)15-28-11-9-19(10-12-28)30-21-8-5-17(2)13-20(21)23-26-30/h3-8,13,19H,9-12,14-15H2,1-2H3.
What are the key properties of 5-methyl-1-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzotriazole?
5-methyl-1-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzotriazole has a molecular weight of 402.51 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[1-[[1-[(4-methylphenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]benzotriazole is sourced from PubChem (CID 646842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).