2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile

C18H23N5O — CID 121118245

IUPAC2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile
SMILESCCn1c(C2CCN(CC#N)CC2)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C18H23N5O/c1-2-22-17(16-8-11-21(12-9-16)13-10-19)20-23(18(22)24)14-15-6-4-3-5-7-15/h3-7,16H,2,8-9,11-14H2,1H3
InChIKeyKCQIWMAUJKUQSB-UHFFFAOYSA-N
MW325.42 g/mol
LogP1.82
Rot. Bonds5

About 2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile

2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile (PubChem CID 121118245) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile
PubChem CID121118245
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile
SMILESCCn1c(C2CCN(CC#N)CC2)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C18H23N5O/c1-2-22-17(16-8-11-21(12-9-16)13-10-19)20-23(18(22)24)14-15-6-4-3-5-7-15/h3-7,16H,2,8-9,11-14H2,1H3
InChIKeyKCQIWMAUJKUQSB-UHFFFAOYSA-N
XLogP1.82
TPSA66.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile (CID 121118245) is 2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile is CCn1c(C2CCN(CC#N)CC2)nn(Cc2ccccc2)c1=O.
What is the InChIKey of 2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile?
The InChIKey is KCQIWMAUJKUQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-2-22-17(16-8-11-21(12-9-16)13-10-19)20-23(18(22)24)14-15-6-4-3-5-7-15/h3-7,16H,2,8-9,11-14H2,1H3.
What are the key properties of 2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile?
2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile has a molecular weight of 325.42 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile is sourced from PubChem (CID 121118245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).