2-[4-[4-(5-oxo-1-pentan-3-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]benzonitrile

C32H39N9O3 — CID 145098663

IUPAC2-[4-[4-(5-oxo-1-pentan-3-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]benzonitrile
SMILESCCC(CC)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6nccn6)C5)cc4C#N)CC3)cc2)c1=O
InChIInChI=1S/C32H39N9O3/c1-3-26(4-2)41-32(42)39(23-36-41)28-7-5-27(6-8-28)37-13-15-38(16-14-37)31-10-9-29(18-25(31)19-33)43-21-24-17-30(44-22-24)20-40-34-11-12-35-40/h5-12,18,23-24,26,30H,3-4,13-17,20-22H2,1-2H3
InChIKeyFVQSHRMCWCSIQD-UHFFFAOYSA-N
MW597.72 g/mol
LogP3.67
Rot. Bonds11

About 2-[4-[4-(5-oxo-1-pentan-3-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]benzonitrile

2-[4-[4-(5-oxo-1-pentan-3-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]benzonitrile (PubChem CID 145098663) has the molecular formula C32H39N9O3 and a molecular weight of 597.72 g/mol. Its IUPAC name is 2-[4-[4-(5-oxo-1-pentan-3-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name2-[4-[4-(5-oxo-1-pentan-3-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]benzonitrile
PubChem CID145098663
Molecular FormulaC32H39N9O3
Molecular Weight597.72 g/mol
Exact Mass597.32
IUPAC Name2-[4-[4-(5-oxo-1-pentan-3-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]benzonitrile
SMILESCCC(CC)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6nccn6)C5)cc4C#N)CC3)cc2)c1=O
InChIInChI=1S/C32H39N9O3/c1-3-26(4-2)41-32(42)39(23-36-41)28-7-5-27(6-8-28)37-13-15-38(16-14-37)31-10-9-29(18-25(31)19-33)43-21-24-17-30(44-22-24)20-40-34-11-12-35-40/h5-12,18,23-24,26,30H,3-4,13-17,20-22H2,1-2H3
InChIKeyFVQSHRMCWCSIQD-UHFFFAOYSA-N
XLogP3.67
TPSA119.26 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5-oxo-1-pentan-3-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]benzonitrile?
The IUPAC name of 2-[4-[4-(5-oxo-1-pentan-3-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]benzonitrile (CID 145098663) is 2-[4-[4-(5-oxo-1-pentan-3-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]benzonitrile.
What is the SMILES notation for 2-[4-[4-(5-oxo-1-pentan-3-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]benzonitrile?
The canonical SMILES for 2-[4-[4-(5-oxo-1-pentan-3-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]benzonitrile is CCC(CC)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6nccn6)C5)cc4C#N)CC3)cc2)c1=O.
What is the InChIKey of 2-[4-[4-(5-oxo-1-pentan-3-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]benzonitrile?
The InChIKey is FVQSHRMCWCSIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N9O3/c1-3-26(4-2)41-32(42)39(23-36-41)28-7-5-27(6-8-28)37-13-15-38(16-14-37)31-10-9-29(18-25(31)19-33)43-21-24-17-30(44-22-24)20-40-34-11-12-35-40/h5-12,18,23-24,26,30H,3-4,13-17,20-22H2,1-2H3.
What are the key properties of 2-[4-[4-(5-oxo-1-pentan-3-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]benzonitrile?
2-[4-[4-(5-oxo-1-pentan-3-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]benzonitrile has a molecular weight of 597.72 g/mol, XLogP of 3.67, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(5-oxo-1-pentan-3-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-5-[[5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]benzonitrile is sourced from PubChem (CID 145098663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).