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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Related Compounds

(1S,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-5,6,7,13-tetraazatetracyclo[10.3.1.0^{2,10}.0^{4,8}]hexadeca-2,4(8),6,9-tetraene
CID 44591195
(1S,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-4,5,6,13-tetraazatetracyclo[10.3.1.0^{2,10}.0^{3,7}]hexadeca-2,4,7,9-tetraene
CID 44591198
2-[4-(diethylamino)phenyl]-6-methyl-2H-1,2,3-benzotriazol-5-amine
CID 886736
5-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-2H-benzotriazole
CID 10316297
5-[3-(4-Benzyl-piperidin-1-yl)-prop-1-ynyl]-1H-benzotriazole
CID 10640185
5-[4-(4-Benzyl-piperidin-1-yl)-but-1-ynyl]-1H-benzotriazole
CID 10736249
(1R,14S)-13-methyl-5,6,7,13-tetrazapentacyclo[12.8.0.02,10.04,8.017,22]docosa-2,4,7,9,17,19,21-heptaene
CID 11415473
1-[4-(4-Benzhydrylpiperazin-1-yl)butyl]benzotriazole
CID 168287304
4-benzo[e]benzotriazol-2-yl-N,N-dimethylaniline
CID 747904
Benzenamine, 4,4'-(1H-benzotriazol-1-ylmethylene)bis[N,N-dimethyl-
CID 88228
1-[1-(2,5-Dimethyl-benzyl)-piperidin-4-yl]-5-fluoro-1H-benzotriazole
CID 650506
N-(2H-benzotriazol-5-ylmethyl)-1-phenylmethanamine
CID 11681145

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).