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

C13H18N6 — CID 159710709

IUPAC1-[[4-methyl-2-(2H-tetrazol-5-yl)phenyl]methyl]piperazine
SMILESCc1ccc(CN2CCNCC2)c(-c2nn[nH]n2)c1
InChIInChI=1S/C13H18N6/c1-10-2-3-11(9-19-6-4-14-5-7-19)12(8-10)13-15-17-18-16-13/h2-3,8,14H,4-7,9H2,1H3,(H,15,16,17,18)
InChIKeyPNIVEDFXHCEOND-UHFFFAOYSA-N
MW258.33 g/mol
LogP0.58
Rot. Bonds3

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

1-[[4-methyl-2-(2H-tetrazol-5-yl)phenyl]methyl]piperazine (PubChem CID 159710709) has the molecular formula C13H18N6 and a molecular weight of 258.33 g/mol. Its IUPAC name is 1-[[4-methyl-2-(2H-tetrazol-5-yl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[[4-methyl-2-(2H-tetrazol-5-yl)phenyl]methyl]piperazine
PubChem CID159710709
Molecular FormulaC13H18N6
Molecular Weight258.33 g/mol
Exact Mass258.16
IUPAC Name1-[[4-methyl-2-(2H-tetrazol-5-yl)phenyl]methyl]piperazine
SMILESCc1ccc(CN2CCNCC2)c(-c2nn[nH]n2)c1
InChIInChI=1S/C13H18N6/c1-10-2-3-11(9-19-6-4-14-5-7-19)12(8-10)13-15-17-18-16-13/h2-3,8,14H,4-7,9H2,1H3,(H,15,16,17,18)
InChIKeyPNIVEDFXHCEOND-UHFFFAOYSA-N
XLogP0.58
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-methyl-2-(2H-tetrazol-5-yl)phenyl]methyl]piperazine?
The IUPAC name of 1-[[4-methyl-2-(2H-tetrazol-5-yl)phenyl]methyl]piperazine (CID 159710709) is 1-[[4-methyl-2-(2H-tetrazol-5-yl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[[4-methyl-2-(2H-tetrazol-5-yl)phenyl]methyl]piperazine?
The canonical SMILES for 1-[[4-methyl-2-(2H-tetrazol-5-yl)phenyl]methyl]piperazine is Cc1ccc(CN2CCNCC2)c(-c2nn[nH]n2)c1.
What is the InChIKey of 1-[[4-methyl-2-(2H-tetrazol-5-yl)phenyl]methyl]piperazine?
The InChIKey is PNIVEDFXHCEOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6/c1-10-2-3-11(9-19-6-4-14-5-7-19)12(8-10)13-15-17-18-16-13/h2-3,8,14H,4-7,9H2,1H3,(H,15,16,17,18).
What are the key properties of 1-[[4-methyl-2-(2H-tetrazol-5-yl)phenyl]methyl]piperazine?
1-[[4-methyl-2-(2H-tetrazol-5-yl)phenyl]methyl]piperazine has a molecular weight of 258.33 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methyl-2-(2H-tetrazol-5-yl)phenyl]methyl]piperazine is sourced from PubChem (CID 159710709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).