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

C21H25N7 — CID 72869139

IUPAC4-[[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile
SMILESCCn1c(Cn2ccnc2)nnc1C1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C21H25N7/c1-2-28-20(15-27-12-9-23-16-27)24-25-21(28)19-7-10-26(11-8-19)14-18-5-3-17(13-22)4-6-18/h3-6,9,12,16,19H,2,7-8,10-11,14-15H2,1H3
InChIKeyYJWSRCHIBOPKQK-UHFFFAOYSA-N
MW375.48 g/mol
LogP2.79
Rot. Bonds6

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

4-[[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 72869139) has the molecular formula C21H25N7 and a molecular weight of 375.48 g/mol. Its IUPAC name is 4-[[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile
PubChem CID72869139
Molecular FormulaC21H25N7
Molecular Weight375.48 g/mol
Exact Mass375.22
IUPAC Name4-[[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile
SMILESCCn1c(Cn2ccnc2)nnc1C1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C21H25N7/c1-2-28-20(15-27-12-9-23-16-27)24-25-21(28)19-7-10-26(11-8-19)14-18-5-3-17(13-22)4-6-18/h3-6,9,12,16,19H,2,7-8,10-11,14-15H2,1H3
InChIKeyYJWSRCHIBOPKQK-UHFFFAOYSA-N
XLogP2.79
TPSA75.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-benzyl-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72868368
1-(2,2-dimethylpropyl)-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72861259
4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile
CID 72878939
(1R,5S)-6-[[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride
CID 154898816
3-[[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 72873695
4-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-5,6-dimethylpyrimidine
CID 72848536
4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(4-methoxyphenyl)methyl]piperidine
CID 72925234
[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 72925752
4-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyrimidin-2-amine
CID 72879860
[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 72915165
4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(furan-2-ylmethyl)piperidine
CID 72853190
4-[[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 97149770

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile (CID 72869139) is 4-[[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile is CCn1c(Cn2ccnc2)nnc1C1CCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is YJWSRCHIBOPKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7/c1-2-28-20(15-27-12-9-23-16-27)24-25-21(28)19-7-10-26(11-8-19)14-18-5-3-17(13-22)4-6-18/h3-6,9,12,16,19H,2,7-8,10-11,14-15H2,1H3.
What are the key properties of 4-[[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile?
4-[[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 375.48 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 72869139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).