5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2H-benzotriazole

C20H25N5 — CID 10042602

IUPAC5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2H-benzotriazole
SMILESCc1cccc(N2CCN(CCc3ccc4n[nH]nc4c3)CC2)c1C
InChIInChI=1S/C20H25N5/c1-15-4-3-5-20(16(15)2)25-12-10-24(11-13-25)9-8-17-6-7-18-19(14-17)22-23-21-18/h3-7,14H,8-13H2,1-2H3,(H,21,22,23)
InChIKeyIOUSMYRYFCYRJU-UHFFFAOYSA-N
MW335.46 g/mol
LogP2.94
Rot. Bonds4

About 5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2H-benzotriazole

5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2H-benzotriazole (PubChem CID 10042602) has the molecular formula C20H25N5 and a molecular weight of 335.46 g/mol. Its IUPAC name is 5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2H-benzotriazole.

Molecular Properties

Compound Name5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2H-benzotriazole
PubChem CID10042602
Molecular FormulaC20H25N5
Molecular Weight335.46 g/mol
Exact Mass335.21
IUPAC Name5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2H-benzotriazole
SMILESCc1cccc(N2CCN(CCc3ccc4n[nH]nc4c3)CC2)c1C
InChIInChI=1S/C20H25N5/c1-15-4-3-5-20(16(15)2)25-12-10-24(11-13-25)9-8-17-6-7-18-19(14-17)22-23-21-18/h3-7,14H,8-13H2,1-2H3,(H,21,22,23)
InChIKeyIOUSMYRYFCYRJU-UHFFFAOYSA-N
XLogP2.94
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2H-benzotriazole?
The IUPAC name of 5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2H-benzotriazole (CID 10042602) is 5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2H-benzotriazole.
What is the SMILES notation for 5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2H-benzotriazole?
The canonical SMILES for 5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2H-benzotriazole is Cc1cccc(N2CCN(CCc3ccc4n[nH]nc4c3)CC2)c1C.
What is the InChIKey of 5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2H-benzotriazole?
The InChIKey is IOUSMYRYFCYRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5/c1-15-4-3-5-20(16(15)2)25-12-10-24(11-13-25)9-8-17-6-7-18-19(14-17)22-23-21-18/h3-7,14H,8-13H2,1-2H3,(H,21,22,23).
What are the key properties of 5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2H-benzotriazole?
5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2H-benzotriazole has a molecular weight of 335.46 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2H-benzotriazole is sourced from PubChem (CID 10042602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).