4-[(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]benzonitrile

C21H23N7 — CID 155582998

IUPAC4-[(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]benzonitrile
SMILESCN1CCN(C(c2ccc(C#N)cc2)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C21H23N7/c1-26-11-13-27(14-12-26)20(19-9-7-17(15-22)8-10-19)21-23-24-25-28(21)16-18-5-3-2-4-6-18/h2-10,20H,11-14,16H2,1H3
InChIKeyIIZQTEZRZWMQSH-UHFFFAOYSA-N
MW373.46 g/mol
LogP1.93
Rot. Bonds5

About 4-[(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]benzonitrile

4-[(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]benzonitrile (PubChem CID 155582998) has the molecular formula C21H23N7 and a molecular weight of 373.46 g/mol. Its IUPAC name is 4-[(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]benzonitrile
PubChem CID155582998
Molecular FormulaC21H23N7
Molecular Weight373.46 g/mol
Exact Mass373.20
IUPAC Name4-[(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]benzonitrile
SMILESCN1CCN(C(c2ccc(C#N)cc2)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C21H23N7/c1-26-11-13-27(14-12-26)20(19-9-7-17(15-22)8-10-19)21-23-24-25-28(21)16-18-5-3-2-4-6-18/h2-10,20H,11-14,16H2,1H3
InChIKeyIIZQTEZRZWMQSH-UHFFFAOYSA-N
XLogP1.93
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]benzonitrile (CID 155582998) is 4-[(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]benzonitrile is CN1CCN(C(c2ccc(C#N)cc2)c2nnnn2Cc2ccccc2)CC1.
What is the InChIKey of 4-[(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]benzonitrile?
The InChIKey is IIZQTEZRZWMQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7/c1-26-11-13-27(14-12-26)20(19-9-7-17(15-22)8-10-19)21-23-24-25-28(21)16-18-5-3-2-4-6-18/h2-10,20H,11-14,16H2,1H3.
What are the key properties of 4-[(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]benzonitrile?
4-[(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]benzonitrile has a molecular weight of 373.46 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 155582998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).