2-[1-[2,4-diethyl-5-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile

C29H33N5O2 — CID 175864422

IUPAC2-[1-[2,4-diethyl-5-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile
SMILESCCc1cc(CC)c(-c2n[nH]c(C3CCOC3)n2)cc1C(=O)N1CCC(c2ccccc2C#N)CC1
InChIInChI=1S/C29H33N5O2/c1-3-19-15-20(4-2)26(16-25(19)28-31-27(32-33-28)23-11-14-36-18-23)29(35)34-12-9-21(10-13-34)24-8-6-5-7-22(24)17-30/h5-8,15-16,21,23H,3-4,9-14,18H2,1-2H3,(H,31,32,33)
InChIKeyAKBHJJXCJVUVDH-UHFFFAOYSA-N
MW483.62 g/mol
LogP4.99
Rot. Bonds6

About 2-[1-[2,4-diethyl-5-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile

2-[1-[2,4-diethyl-5-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile (PubChem CID 175864422) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 2-[1-[2,4-diethyl-5-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-[2,4-diethyl-5-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile
PubChem CID175864422
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name2-[1-[2,4-diethyl-5-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile
SMILESCCc1cc(CC)c(-c2n[nH]c(C3CCOC3)n2)cc1C(=O)N1CCC(c2ccccc2C#N)CC1
InChIInChI=1S/C29H33N5O2/c1-3-19-15-20(4-2)26(16-25(19)28-31-27(32-33-28)23-11-14-36-18-23)29(35)34-12-9-21(10-13-34)24-8-6-5-7-22(24)17-30/h5-8,15-16,21,23H,3-4,9-14,18H2,1-2H3,(H,31,32,33)
InChIKeyAKBHJJXCJVUVDH-UHFFFAOYSA-N
XLogP4.99
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,4-diethyl-5-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 2-[1-[2,4-diethyl-5-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile (CID 175864422) is 2-[1-[2,4-diethyl-5-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[1-[2,4-diethyl-5-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 2-[1-[2,4-diethyl-5-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile is CCc1cc(CC)c(-c2n[nH]c(C3CCOC3)n2)cc1C(=O)N1CCC(c2ccccc2C#N)CC1.
What is the InChIKey of 2-[1-[2,4-diethyl-5-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile?
The InChIKey is AKBHJJXCJVUVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-3-19-15-20(4-2)26(16-25(19)28-31-27(32-33-28)23-11-14-36-18-23)29(35)34-12-9-21(10-13-34)24-8-6-5-7-22(24)17-30/h5-8,15-16,21,23H,3-4,9-14,18H2,1-2H3,(H,31,32,33).
What are the key properties of 2-[1-[2,4-diethyl-5-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile?
2-[1-[2,4-diethyl-5-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile has a molecular weight of 483.62 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,4-diethyl-5-[5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]benzoyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 175864422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).