4-[[4-[(1-cyclopropyltetrazol-5-yl)methyl]piperazin-1-yl]methyl]benzonitrile

C17H21N7 — CID 43052578

IUPAC4-[[4-[(1-cyclopropyltetrazol-5-yl)methyl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(Cc3nnnn3C3CC3)CC2)cc1
InChIInChI=1S/C17H21N7/c18-11-14-1-3-15(4-2-14)12-22-7-9-23(10-8-22)13-17-19-20-21-24(17)16-5-6-16/h1-4,16H,5-10,12-13H2
InChIKeyDHXLWKRUIPWHON-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.20
Rot. Bonds5

About 4-[[4-[(1-cyclopropyltetrazol-5-yl)methyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[(1-cyclopropyltetrazol-5-yl)methyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 43052578) has the molecular formula C17H21N7 and a molecular weight of 323.40 g/mol. Its IUPAC name is 4-[[4-[(1-cyclopropyltetrazol-5-yl)methyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(1-cyclopropyltetrazol-5-yl)methyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID43052578
Molecular FormulaC17H21N7
Molecular Weight323.40 g/mol
Exact Mass323.19
IUPAC Name4-[[4-[(1-cyclopropyltetrazol-5-yl)methyl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(Cc3nnnn3C3CC3)CC2)cc1
InChIInChI=1S/C17H21N7/c18-11-14-1-3-15(4-2-14)12-22-7-9-23(10-8-22)13-17-19-20-21-24(17)16-5-6-16/h1-4,16H,5-10,12-13H2
InChIKeyDHXLWKRUIPWHON-UHFFFAOYSA-N
XLogP1.20
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1-cyclopropyltetrazol-5-yl)methyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[(1-cyclopropyltetrazol-5-yl)methyl]piperazin-1-yl]methyl]benzonitrile (CID 43052578) is 4-[[4-[(1-cyclopropyltetrazol-5-yl)methyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(1-cyclopropyltetrazol-5-yl)methyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[(1-cyclopropyltetrazol-5-yl)methyl]piperazin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCN(Cc3nnnn3C3CC3)CC2)cc1.
What is the InChIKey of 4-[[4-[(1-cyclopropyltetrazol-5-yl)methyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is DHXLWKRUIPWHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7/c18-11-14-1-3-15(4-2-14)12-22-7-9-23(10-8-22)13-17-19-20-21-24(17)16-5-6-16/h1-4,16H,5-10,12-13H2.
What are the key properties of 4-[[4-[(1-cyclopropyltetrazol-5-yl)methyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[(1-cyclopropyltetrazol-5-yl)methyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 323.40 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1-cyclopropyltetrazol-5-yl)methyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 43052578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).