1-benzyl-4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine

C21H26N6 — CID 72880455

IUPAC1-benzyl-4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
SMILESc1ccc(CN2CCC(c3nnc(Cn4cccn4)n3C3CC3)CC2)cc1
InChIInChI=1S/C21H26N6/c1-2-5-17(6-3-1)15-25-13-9-18(10-14-25)21-24-23-20(27(21)19-7-8-19)16-26-12-4-11-22-26/h1-6,11-12,18-19H,7-10,13-16H2
InChIKeyWZTRUUDRJGVGTP-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.24
Rot. Bonds6

About 1-benzyl-4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine

1-benzyl-4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine (PubChem CID 72880455) has the molecular formula C21H26N6 and a molecular weight of 362.48 g/mol. Its IUPAC name is 1-benzyl-4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-benzyl-4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
PubChem CID72880455
Molecular FormulaC21H26N6
Molecular Weight362.48 g/mol
Exact Mass362.22
IUPAC Name1-benzyl-4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
SMILESc1ccc(CN2CCC(c3nnc(Cn4cccn4)n3C3CC3)CC2)cc1
InChIInChI=1S/C21H26N6/c1-2-5-17(6-3-1)15-25-13-9-18(10-14-25)21-24-23-20(27(21)19-7-8-19)16-26-12-4-11-22-26/h1-6,11-12,18-19H,7-10,13-16H2
InChIKeyWZTRUUDRJGVGTP-UHFFFAOYSA-N
XLogP3.24
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidine
CID 72892867
4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine
CID 72861012
3-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-N-methylpropanamide
CID 72855840
1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 72851332
4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile
CID 72878939
1-benzyl-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72868368
4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(2-fluorophenyl)methyl]piperidine
CID 72885815
4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(furan-2-ylmethyl)piperidine
CID 72853190
4-[4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine
CID 70768111
4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine
CID 72927494
2-[[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-4,6-dimethylpyrimidine
CID 72904501
4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine
CID 72917015

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-benzyl-4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine (CID 72880455) is 1-benzyl-4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-benzyl-4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-benzyl-4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine is c1ccc(CN2CCC(c3nnc(Cn4cccn4)n3C3CC3)CC2)cc1.
What is the InChIKey of 1-benzyl-4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The InChIKey is WZTRUUDRJGVGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6/c1-2-5-17(6-3-1)15-25-13-9-18(10-14-25)21-24-23-20(27(21)19-7-8-19)16-26-12-4-11-22-26/h1-6,11-12,18-19H,7-10,13-16H2.
What are the key properties of 1-benzyl-4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
1-benzyl-4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine has a molecular weight of 362.48 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 72880455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).