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

C23H25N5S — CID 16565143

IUPAC2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc(CN2CCCCC2)n1Cc1ccccc1
InChIInChI=1S/C23H25N5S/c24-15-20-11-5-6-12-21(20)18-29-23-26-25-22(17-27-13-7-2-8-14-27)28(23)16-19-9-3-1-4-10-19/h1,3-6,9-12H,2,7-8,13-14,16-18H2
InChIKeyDZZLYETVKBBVST-UHFFFAOYSA-N
MW403.56 g/mol
LogP4.48
Rot. Bonds7

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

2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 16565143) has the molecular formula C23H25N5S and a molecular weight of 403.56 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID16565143
Molecular FormulaC23H25N5S
Molecular Weight403.56 g/mol
Exact Mass403.18
IUPAC Name2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc(CN2CCCCC2)n1Cc1ccccc1
InChIInChI=1S/C23H25N5S/c24-15-20-11-5-6-12-21(20)18-29-23-26-25-22(17-27-13-7-2-8-14-27)28(23)16-19-9-3-1-4-10-19/h1,3-6,9-12H,2,7-8,13-14,16-18H2
InChIKeyDZZLYETVKBBVST-UHFFFAOYSA-N
XLogP4.48
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.56
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 16565143) is 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is N#Cc1ccccc1CSc1nnc(CN2CCCCC2)n1Cc1ccccc1.
What is the InChIKey of 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is DZZLYETVKBBVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5S/c24-15-20-11-5-6-12-21(20)18-29-23-26-25-22(17-27-13-7-2-8-14-27)28(23)16-19-9-3-1-4-10-19/h1,3-6,9-12H,2,7-8,13-14,16-18H2.
What are the key properties of 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 403.56 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 16565143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).