4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzonitrile

C16H19N5 — CID 95609800

IUPAC4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCC[C@@H]2Cn2cncn2)cc1
InChIInChI=1S/C16H19N5/c17-9-14-4-6-15(7-5-14)10-20-8-2-1-3-16(20)11-21-13-18-12-19-21/h4-7,12-13,16H,1-3,8,10-11H2/t16-/m1/s1
InChIKeyQMCMHJJIPKNARW-MRXNPFEDSA-N
MW281.36 g/mol
LogP2.20
Rot. Bonds4

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

4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 95609800) has the molecular formula C16H19N5 and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzonitrile
PubChem CID95609800
Molecular FormulaC16H19N5
Molecular Weight281.36 g/mol
Exact Mass281.16
IUPAC Name4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCC[C@@H]2Cn2cncn2)cc1
InChIInChI=1S/C16H19N5/c17-9-14-4-6-15(7-5-14)10-20-8-2-1-3-16(20)11-21-13-18-12-19-21/h4-7,12-13,16H,1-3,8,10-11H2/t16-/m1/s1
InChIKeyQMCMHJJIPKNARW-MRXNPFEDSA-N
XLogP2.20
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzonitrile (CID 95609800) is 4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCCC[C@@H]2Cn2cncn2)cc1.
What is the InChIKey of 4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is QMCMHJJIPKNARW-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H19N5/c17-9-14-4-6-15(7-5-14)10-20-8-2-1-3-16(20)11-21-13-18-12-19-21/h4-7,12-13,16H,1-3,8,10-11H2/t16-/m1/s1.
What are the key properties of 4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzonitrile?
4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 281.36 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 95609800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).