(3S)-3-(4-benzyl-1,2,4-triazol-3-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine

C20H26N6 — CID 95111255

IUPAC(3S)-3-(4-benzyl-1,2,4-triazol-3-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine
SMILESCc1c(CN2CCC[C@H](c3nncn3Cc3ccccc3)C2)cnn1C
InChIInChI=1S/C20H26N6/c1-16-19(11-22-24(16)2)14-25-10-6-9-18(13-25)20-23-21-15-26(20)12-17-7-4-3-5-8-17/h3-5,7-8,11,15,18H,6,9-10,12-14H2,1-2H3/t18-/m0/s1
InChIKeySAIFKXUNGNJIGF-SFHVURJKSA-N
MW350.47 g/mol
LogP2.75
Rot. Bonds5

About (3S)-3-(4-benzyl-1,2,4-triazol-3-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine

(3S)-3-(4-benzyl-1,2,4-triazol-3-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine (PubChem CID 95111255) has the molecular formula C20H26N6 and a molecular weight of 350.47 g/mol. Its IUPAC name is (3S)-3-(4-benzyl-1,2,4-triazol-3-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine.

Molecular Properties

Compound Name(3S)-3-(4-benzyl-1,2,4-triazol-3-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine
PubChem CID95111255
Molecular FormulaC20H26N6
Molecular Weight350.47 g/mol
Exact Mass350.22
IUPAC Name(3S)-3-(4-benzyl-1,2,4-triazol-3-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine
SMILESCc1c(CN2CCC[C@H](c3nncn3Cc3ccccc3)C2)cnn1C
InChIInChI=1S/C20H26N6/c1-16-19(11-22-24(16)2)14-25-10-6-9-18(13-25)20-23-21-15-26(20)12-17-7-4-3-5-8-17/h3-5,7-8,11,15,18H,6,9-10,12-14H2,1-2H3/t18-/m0/s1
InChIKeySAIFKXUNGNJIGF-SFHVURJKSA-N
XLogP2.75
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-3-(4-benzyl-1,2,4-triazol-3-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine with MolForge

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Related Compounds

3-[[2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]imidazol-1-yl]methyl]pyridine
CID 72939598
(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 95897717
1-[[5-[(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 126446187
3-[[(3R)-3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]pyridine
CID 95111353
6-benzyl-3-[(1,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 156603160
4-[(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-(2-fluorophenyl)-N,N-dimethylpyrimidin-2-amine
CID 95836596
N-benzyl-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]methanesulfonamide
CID 126784113
[(3R)-3-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(furan-3-yl)methanone
CID 95111313
(3S)-1-[(2S)-2-methyl-3-phenylpropyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 129381784
[4-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-cyclopropylmethanone
CID 53192510
N-[(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]acetamide
CID 99589276
1-[(3S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-2-phenylethanone
CID 95870310

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-benzyl-1,2,4-triazol-3-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine?
The IUPAC name of (3S)-3-(4-benzyl-1,2,4-triazol-3-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine (CID 95111255) is (3S)-3-(4-benzyl-1,2,4-triazol-3-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine.
What is the SMILES notation for (3S)-3-(4-benzyl-1,2,4-triazol-3-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine?
The canonical SMILES for (3S)-3-(4-benzyl-1,2,4-triazol-3-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine is Cc1c(CN2CCC[C@H](c3nncn3Cc3ccccc3)C2)cnn1C.
What is the InChIKey of (3S)-3-(4-benzyl-1,2,4-triazol-3-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine?
The InChIKey is SAIFKXUNGNJIGF-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26N6/c1-16-19(11-22-24(16)2)14-25-10-6-9-18(13-25)20-23-21-15-26(20)12-17-7-4-3-5-8-17/h3-5,7-8,11,15,18H,6,9-10,12-14H2,1-2H3/t18-/m0/s1.
What are the key properties of (3S)-3-(4-benzyl-1,2,4-triazol-3-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine?
(3S)-3-(4-benzyl-1,2,4-triazol-3-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine has a molecular weight of 350.47 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-benzyl-1,2,4-triazol-3-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine is sourced from PubChem (CID 95111255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).