1-[(2-ethylphenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine

C22H33N5 — CID 70751340

IUPAC1-[(2-ethylphenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
SMILESCCc1ccccc1CN1CCC(c2nnc(CN3CCCC3)n2C)CC1
InChIInChI=1S/C22H33N5/c1-3-18-8-4-5-9-20(18)16-27-14-10-19(11-15-27)22-24-23-21(25(22)2)17-26-12-6-7-13-26/h4-5,8-9,19H,3,6-7,10-17H2,1-2H3
InChIKeyJSPFRLSACUCBTF-UHFFFAOYSA-N
MW367.54 g/mol
LogP3.35
Rot. Bonds6

About 1-[(2-ethylphenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine

1-[(2-ethylphenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine (PubChem CID 70751340) has the molecular formula C22H33N5 and a molecular weight of 367.54 g/mol. Its IUPAC name is 1-[(2-ethylphenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-[(2-ethylphenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
PubChem CID70751340
Molecular FormulaC22H33N5
Molecular Weight367.54 g/mol
Exact Mass367.27
IUPAC Name1-[(2-ethylphenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
SMILESCCc1ccccc1CN1CCC(c2nnc(CN3CCCC3)n2C)CC1
InChIInChI=1S/C22H33N5/c1-3-18-8-4-5-9-20(18)16-27-14-10-19(11-15-27)22-24-23-21(25(22)2)17-26-12-6-7-13-26/h4-5,8-9,19H,3,6-7,10-17H2,1-2H3
InChIKeyJSPFRLSACUCBTF-UHFFFAOYSA-N
XLogP3.35
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-methylphenyl)methyl]-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72928742
1-[[4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]azepane
CID 72884249
1-[(2-ethylphenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 72865571
1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70729768
4-[[5-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 72911931
2-ethyl-4-[[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyrimidine
CID 72882624
1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72894529
1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70721798
2-[methyl-[[4-methyl-5-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]amino]ethanol
CID 70783827
1-[[4-methyl-5-[1-[(2-methylphenyl)methyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 119068753
[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-cyclopropylmethanone
CID 72907262
cycloheptyl-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 70750964

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethylphenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-[(2-ethylphenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine (CID 70751340) is 1-[(2-ethylphenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-[(2-ethylphenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-[(2-ethylphenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine is CCc1ccccc1CN1CCC(c2nnc(CN3CCCC3)n2C)CC1.
What is the InChIKey of 1-[(2-ethylphenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The InChIKey is JSPFRLSACUCBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5/c1-3-18-8-4-5-9-20(18)16-27-14-10-19(11-15-27)22-24-23-21(25(22)2)17-26-12-6-7-13-26/h4-5,8-9,19H,3,6-7,10-17H2,1-2H3.
What are the key properties of 1-[(2-ethylphenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
1-[(2-ethylphenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine has a molecular weight of 367.54 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethylphenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 70751340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).