N-[(1-cyanopyrrolidin-3-yl)methyl]-1-phenyl-1,2,4-triazole-3-carboxamide

C15H16N6O — CID 137367609

IUPACN-[(1-cyanopyrrolidin-3-yl)methyl]-1-phenyl-1,2,4-triazole-3-carboxamide
SMILESN#CN1CCC(CNC(=O)c2ncn(-c3ccccc3)n2)C1
InChIInChI=1S/C15H16N6O/c16-10-20-7-6-12(9-20)8-17-15(22)14-18-11-21(19-14)13-4-2-1-3-5-13/h1-5,11-12H,6-9H2,(H,17,22)
InChIKeyKBGSPZYLOCNJQY-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.80
Rot. Bonds4

About N-[(1-cyanopyrrolidin-3-yl)methyl]-1-phenyl-1,2,4-triazole-3-carboxamide

N-[(1-cyanopyrrolidin-3-yl)methyl]-1-phenyl-1,2,4-triazole-3-carboxamide (PubChem CID 137367609) has the molecular formula C15H16N6O and a molecular weight of 296.33 g/mol. Its IUPAC name is N-[(1-cyanopyrrolidin-3-yl)methyl]-1-phenyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1-cyanopyrrolidin-3-yl)methyl]-1-phenyl-1,2,4-triazole-3-carboxamide
PubChem CID137367609
Molecular FormulaC15H16N6O
Molecular Weight296.33 g/mol
Exact Mass296.14
IUPAC NameN-[(1-cyanopyrrolidin-3-yl)methyl]-1-phenyl-1,2,4-triazole-3-carboxamide
SMILESN#CN1CCC(CNC(=O)c2ncn(-c3ccccc3)n2)C1
InChIInChI=1S/C15H16N6O/c16-10-20-7-6-12(9-20)8-17-15(22)14-18-11-21(19-14)13-4-2-1-3-5-13/h1-5,11-12H,6-9H2,(H,17,22)
InChIKeyKBGSPZYLOCNJQY-UHFFFAOYSA-N
XLogP0.80
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze N-[(1-cyanopyrrolidin-3-yl)methyl]-1-phenyl-1,2,4-triazole-3-carboxamide 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 N-[(1-cyanopyrrolidin-3-yl)methyl]-1-phenyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(1-cyanopyrrolidin-3-yl)methyl]-1-phenyl-1,2,4-triazole-3-carboxamide (CID 137367609) is N-[(1-cyanopyrrolidin-3-yl)methyl]-1-phenyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(1-cyanopyrrolidin-3-yl)methyl]-1-phenyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(1-cyanopyrrolidin-3-yl)methyl]-1-phenyl-1,2,4-triazole-3-carboxamide is N#CN1CCC(CNC(=O)c2ncn(-c3ccccc3)n2)C1.
What is the InChIKey of N-[(1-cyanopyrrolidin-3-yl)methyl]-1-phenyl-1,2,4-triazole-3-carboxamide?
The InChIKey is KBGSPZYLOCNJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O/c16-10-20-7-6-12(9-20)8-17-15(22)14-18-11-21(19-14)13-4-2-1-3-5-13/h1-5,11-12H,6-9H2,(H,17,22).
What are the key properties of N-[(1-cyanopyrrolidin-3-yl)methyl]-1-phenyl-1,2,4-triazole-3-carboxamide?
N-[(1-cyanopyrrolidin-3-yl)methyl]-1-phenyl-1,2,4-triazole-3-carboxamide has a molecular weight of 296.33 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyanopyrrolidin-3-yl)methyl]-1-phenyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 137367609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).