1-[2-[2-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine

C16H21N5O2 — CID 72844103

IUPAC1-[2-[2-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine
SMILESCN1CCN(CCc2ncnn2-c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H21N5O2/c1-19-6-8-20(9-7-19)5-4-16-17-11-18-21(16)13-2-3-14-15(10-13)23-12-22-14/h2-3,10-11H,4-9,12H2,1H3
InChIKeyILKNPWONYUCKQR-UHFFFAOYSA-N
MW315.38 g/mol
LogP0.79
Rot. Bonds4

About 1-[2-[2-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine

1-[2-[2-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine (PubChem CID 72844103) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-[2-[2-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[2-[2-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine
PubChem CID72844103
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name1-[2-[2-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine
SMILESCN1CCN(CCc2ncnn2-c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H21N5O2/c1-19-6-8-20(9-7-19)5-4-16-17-11-18-21(16)13-2-3-14-15(10-13)23-12-22-14/h2-3,10-11H,4-9,12H2,1H3
InChIKeyILKNPWONYUCKQR-UHFFFAOYSA-N
XLogP0.79
TPSA55.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2438361
N-(1,3-benzodioxol-5-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 22431257
3-(2H-1,3-Benzodioxol-5-yl)-3H-[1,2,3]triazolo[4,5-b]pyridine
CID 12445463
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-isopropyl-5-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole
CID 50948448
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-isobutyl-5-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole
CID 50971776
4-(2-(1H-imidazol-1-yl)ethyl)-N-(benzo[d][1,3]dioxol-5-yl)piperazine-1-carboxamide
CID 71788602
[1-(1,3-Benzodioxol-5-yl)-2-(6-methyl-2-pyridinyl)imidazol-4-yl]methanamine
CID 72375219
1-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(methylsulfonyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
CID 72864400
1-(1,3-benzodioxol-5-yl)-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1H-1,2,4-triazole
CID 72894605
1-(1,3-benzodioxol-5-yl)-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole
CID 72922355
1-(Benzo[d][1,3]dioxol-5-yl)-3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)urea
CID 76148203
N-(2H-1,3-benzodioxol-5-yl)-4-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}piperazine-1-carboxamide
CID 25854672

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine?
The IUPAC name of 1-[2-[2-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine (CID 72844103) is 1-[2-[2-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine.
What is the SMILES notation for 1-[2-[2-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine?
The canonical SMILES for 1-[2-[2-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine is CN1CCN(CCc2ncnn2-c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[2-[2-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine?
The InChIKey is ILKNPWONYUCKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-19-6-8-20(9-7-19)5-4-16-17-11-18-21(16)13-2-3-14-15(10-13)23-12-22-14/h2-3,10-11H,4-9,12H2,1H3.
What are the key properties of 1-[2-[2-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine?
1-[2-[2-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine has a molecular weight of 315.38 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine is sourced from PubChem (CID 72844103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).