4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]tetrazol-1-yl]benzonitrile;dihydrochloride

C16H23Cl2N7 — CID 66654698

IUPAC4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]tetrazol-1-yl]benzonitrile;dihydrochloride
SMILESCC(C)N1CCN(Cc2nnnn2-c2ccc(C#N)cc2)CC1.Cl.Cl
InChIInChI=1S/C16H21N7.2ClH/c1-13(2)22-9-7-21(8-10-22)12-16-18-19-20-23(16)15-5-3-14(11-17)4-6-15;;/h3-6,13H,7-10,12H2,1-2H3;2*1H
InChIKeyHMCUJCQGYSFLJS-UHFFFAOYSA-N
MW384.32 g/mol
LogP1.90
Rot. Bonds4

About 4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]tetrazol-1-yl]benzonitrile;dihydrochloride

4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]tetrazol-1-yl]benzonitrile;dihydrochloride (PubChem CID 66654698) has the molecular formula C16H23Cl2N7 and a molecular weight of 384.32 g/mol. Its IUPAC name is 4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]tetrazol-1-yl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]tetrazol-1-yl]benzonitrile;dihydrochloride
PubChem CID66654698
Molecular FormulaC16H23Cl2N7
Molecular Weight384.32 g/mol
Exact Mass383.14
IUPAC Name4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]tetrazol-1-yl]benzonitrile;dihydrochloride
SMILESCC(C)N1CCN(Cc2nnnn2-c2ccc(C#N)cc2)CC1.Cl.Cl
InChIInChI=1S/C16H21N7.2ClH/c1-13(2)22-9-7-21(8-10-22)12-16-18-19-20-23(16)15-5-3-14(11-17)4-6-15;;/h3-6,13H,7-10,12H2,1-2H3;2*1H
InChIKeyHMCUJCQGYSFLJS-UHFFFAOYSA-N
XLogP1.90
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]tetrazol-1-yl]benzonitrile;dihydrochloride?
The IUPAC name of 4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]tetrazol-1-yl]benzonitrile;dihydrochloride (CID 66654698) is 4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]tetrazol-1-yl]benzonitrile;dihydrochloride.
What is the SMILES notation for 4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]tetrazol-1-yl]benzonitrile;dihydrochloride?
The canonical SMILES for 4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]tetrazol-1-yl]benzonitrile;dihydrochloride is CC(C)N1CCN(Cc2nnnn2-c2ccc(C#N)cc2)CC1.Cl.Cl.
What is the InChIKey of 4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]tetrazol-1-yl]benzonitrile;dihydrochloride?
The InChIKey is HMCUJCQGYSFLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7.2ClH/c1-13(2)22-9-7-21(8-10-22)12-16-18-19-20-23(16)15-5-3-14(11-17)4-6-15;;/h3-6,13H,7-10,12H2,1-2H3;2*1H.
What are the key properties of 4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]tetrazol-1-yl]benzonitrile;dihydrochloride?
4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]tetrazol-1-yl]benzonitrile;dihydrochloride has a molecular weight of 384.32 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]tetrazol-1-yl]benzonitrile;dihydrochloride is sourced from PubChem (CID 66654698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).