1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(4-bromophenyl)piperazine

C27H29BrN6 — CID 155515957

IUPAC1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(4-bromophenyl)piperazine
SMILESBrc1ccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H29BrN6/c28-24-12-14-25(15-13-24)33-20-18-32(19-21-33)16-7-17-34-27(29-30-31-34)26(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-15,26H,7,16-21H2
InChIKeyYNNKUKOXHNWBOZ-UHFFFAOYSA-N
MW517.48 g/mol
LogP4.83
Rot. Bonds8

About 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(4-bromophenyl)piperazine

1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(4-bromophenyl)piperazine (PubChem CID 155515957) has the molecular formula C27H29BrN6 and a molecular weight of 517.48 g/mol. Its IUPAC name is 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(4-bromophenyl)piperazine.

Molecular Properties

Compound Name1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(4-bromophenyl)piperazine
PubChem CID155515957
Molecular FormulaC27H29BrN6
Molecular Weight517.48 g/mol
Exact Mass516.16
IUPAC Name1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(4-bromophenyl)piperazine
SMILESBrc1ccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H29BrN6/c28-24-12-14-25(15-13-24)33-20-18-32(19-21-33)16-7-17-34-27(29-30-31-34)26(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-15,26H,7,16-21H2
InChIKeyYNNKUKOXHNWBOZ-UHFFFAOYSA-N
XLogP4.83
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.48
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(4-bromophenyl)piperazine?
The IUPAC name of 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(4-bromophenyl)piperazine (CID 155515957) is 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(4-bromophenyl)piperazine.
What is the SMILES notation for 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(4-bromophenyl)piperazine?
The canonical SMILES for 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(4-bromophenyl)piperazine is Brc1ccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(4-bromophenyl)piperazine?
The InChIKey is YNNKUKOXHNWBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN6/c28-24-12-14-25(15-13-24)33-20-18-32(19-21-33)16-7-17-34-27(29-30-31-34)26(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-15,26H,7,16-21H2.
What are the key properties of 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(4-bromophenyl)piperazine?
1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(4-bromophenyl)piperazine has a molecular weight of 517.48 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(4-bromophenyl)piperazine is sourced from PubChem (CID 155515957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).