3-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile

C22H23N7O — CID 57331268

IUPAC3-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile
SMILESN#Cc1cccc(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)c1
InChIInChI=1S/C22H23N7O/c23-16-20-3-1-2-18(14-20)8-9-27-10-12-28(13-11-27)22(30)15-19-4-6-21(7-5-19)29-17-24-25-26-29/h1-7,14,17H,8-13,15H2
InChIKeyPWPQHTHIFAKRKV-UHFFFAOYSA-N
MW401.47 g/mol
LogP1.46
Rot. Bonds6

About 3-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile

3-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile (PubChem CID 57331268) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile
PubChem CID57331268
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name3-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile
SMILESN#Cc1cccc(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)c1
InChIInChI=1S/C22H23N7O/c23-16-20-3-1-2-18(14-20)8-9-27-10-12-28(13-11-27)22(30)15-19-4-6-21(7-5-19)29-17-24-25-26-29/h1-7,14,17H,8-13,15H2
InChIKeyPWPQHTHIFAKRKV-UHFFFAOYSA-N
XLogP1.46
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile?
The IUPAC name of 3-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile (CID 57331268) is 3-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 3-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile?
The canonical SMILES for 3-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile is N#Cc1cccc(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)c1.
What is the InChIKey of 3-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile?
The InChIKey is PWPQHTHIFAKRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O/c23-16-20-3-1-2-18(14-20)8-9-27-10-12-28(13-11-27)22(30)15-19-4-6-21(7-5-19)29-17-24-25-26-29/h1-7,14,17H,8-13,15H2.
What are the key properties of 3-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile?
3-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile has a molecular weight of 401.47 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 57331268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).