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

C18H23N5 — CID 56780311

IUPAC2-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]benzonitrile
SMILESCc1nc(C)n(CC2CCCN(Cc3ccccc3C#N)C2)n1
InChIInChI=1S/C18H23N5/c1-14-20-15(2)23(21-14)12-16-6-5-9-22(11-16)13-18-8-4-3-7-17(18)10-19/h3-4,7-8,16H,5-6,9,11-13H2,1-2H3
InChIKeyVHWXEHBNEQLVPW-UHFFFAOYSA-N
MW309.42 g/mol
LogP2.68
Rot. Bonds4

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

2-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 56780311) has the molecular formula C18H23N5 and a molecular weight of 309.42 g/mol. Its IUPAC name is 2-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]benzonitrile
PubChem CID56780311
Molecular FormulaC18H23N5
Molecular Weight309.42 g/mol
Exact Mass309.20
IUPAC Name2-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]benzonitrile
SMILESCc1nc(C)n(CC2CCCN(Cc3ccccc3C#N)C2)n1
InChIInChI=1S/C18H23N5/c1-14-20-15(2)23(21-14)12-16-6-5-9-22(11-16)13-18-8-4-3-7-17(18)10-19/h3-4,7-8,16H,5-6,9,11-13H2,1-2H3
InChIKeyVHWXEHBNEQLVPW-UHFFFAOYSA-N
XLogP2.68
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]benzonitrile (CID 56780311) is 2-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]benzonitrile is Cc1nc(C)n(CC2CCCN(Cc3ccccc3C#N)C2)n1.
What is the InChIKey of 2-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is VHWXEHBNEQLVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5/c1-14-20-15(2)23(21-14)12-16-6-5-9-22(11-16)13-18-8-4-3-7-17(18)10-19/h3-4,7-8,16H,5-6,9,11-13H2,1-2H3.
What are the key properties of 2-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]benzonitrile?
2-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 309.42 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 56780311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).