4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile

C20H23N7 — CID 72878939

IUPAC4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile
SMILESCn1c(Cn2cccn2)nnc1C1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C20H23N7/c1-25-19(15-27-10-2-9-22-27)23-24-20(25)18-7-11-26(12-8-18)14-17-5-3-16(13-21)4-6-17/h2-6,9-10,18H,7-8,11-12,14-15H2,1H3
InChIKeyQCNCUQNEDORRCA-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.31
Rot. Bonds5

About 4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile

4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 72878939) has the molecular formula C20H23N7 and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile
PubChem CID72878939
Molecular FormulaC20H23N7
Molecular Weight361.45 g/mol
Exact Mass361.20
IUPAC Name4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile
SMILESCn1c(Cn2cccn2)nnc1C1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C20H23N7/c1-25-19(15-27-10-2-9-22-27)23-24-20(25)18-7-11-26(12-8-18)14-17-5-3-16(13-21)4-6-17/h2-6,9-10,18H,7-8,11-12,14-15H2,1H3
InChIKeyQCNCUQNEDORRCA-UHFFFAOYSA-N
XLogP2.31
TPSA75.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

4-[[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile
CID 72869139
2-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
CID 72841662
1-[[4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 70740331
1-benzyl-4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72880455
1-[[4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]azepane
CID 72884249
4,4,4-trifluoro-1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one
CID 72839333
4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methoxyethyl)piperidine
CID 72863312
4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(furan-2-ylmethyl)piperidine
CID 72853190
[4-methyl-5-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]methanol
CID 74234693
4-[[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 72934485
4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidine
CID 72892867
N-(furan-2-ylmethyl)-2-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]acetamide
CID 72888437

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile (CID 72878939) is 4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile is Cn1c(Cn2cccn2)nnc1C1CCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is QCNCUQNEDORRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7/c1-25-19(15-27-10-2-9-22-27)23-24-20(25)18-7-11-26(12-8-18)14-17-5-3-16(13-21)4-6-17/h2-6,9-10,18H,7-8,11-12,14-15H2,1H3.
What are the key properties of 4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile?
4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 361.45 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 72878939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).