1-[phenyl-[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazine

C18H20N6 — CID 10853147

IUPAC1-[phenyl-[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazine
SMILESc1ccc(C(c2ccc(-c3nn[nH]n3)cc2)N2CCNCC2)cc1
InChIInChI=1S/C18H20N6/c1-2-4-14(5-3-1)17(24-12-10-19-11-13-24)15-6-8-16(9-7-15)18-20-22-23-21-18/h1-9,17,19H,10-13H2,(H,20,21,22,23)
InChIKeyCWSUNZGLCUXPNB-UHFFFAOYSA-N
MW320.40 g/mol
LogP1.86
Rot. Bonds4

About 1-[phenyl-[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazine

1-[phenyl-[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazine (PubChem CID 10853147) has the molecular formula C18H20N6 and a molecular weight of 320.40 g/mol. Its IUPAC name is 1-[phenyl-[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[phenyl-[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazine
PubChem CID10853147
Molecular FormulaC18H20N6
Molecular Weight320.40 g/mol
Exact Mass320.17
IUPAC Name1-[phenyl-[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazine
SMILESc1ccc(C(c2ccc(-c3nn[nH]n3)cc2)N2CCNCC2)cc1
InChIInChI=1S/C18H20N6/c1-2-4-14(5-3-1)17(24-12-10-19-11-13-24)15-6-8-16(9-7-15)18-20-22-23-21-18/h1-9,17,19H,10-13H2,(H,20,21,22,23)
InChIKeyCWSUNZGLCUXPNB-UHFFFAOYSA-N
XLogP1.86
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[phenyl-[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazine?
The IUPAC name of 1-[phenyl-[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazine (CID 10853147) is 1-[phenyl-[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[phenyl-[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazine?
The canonical SMILES for 1-[phenyl-[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazine is c1ccc(C(c2ccc(-c3nn[nH]n3)cc2)N2CCNCC2)cc1.
What is the InChIKey of 1-[phenyl-[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazine?
The InChIKey is CWSUNZGLCUXPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6/c1-2-4-14(5-3-1)17(24-12-10-19-11-13-24)15-6-8-16(9-7-15)18-20-22-23-21-18/h1-9,17,19H,10-13H2,(H,20,21,22,23).
What are the key properties of 1-[phenyl-[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazine?
1-[phenyl-[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazine has a molecular weight of 320.40 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[phenyl-[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazine is sourced from PubChem (CID 10853147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).