N-[3-[[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]-1H-1,2,4-triazol-5-yl]nitramide

C13H14N6O3 — CID 135850808

IUPACN-[3-[[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]-1H-1,2,4-triazol-5-yl]nitramide
SMILESO=C1C[C@H](c2ccccc2)CN1Cc1n[nH]c(N[N+](=O)[O-])n1
InChIInChI=1S/C13H14N6O3/c20-12-6-10(9-4-2-1-3-5-9)7-18(12)8-11-14-13(16-15-11)17-19(21)22/h1-5,10H,6-8H2,(H2,14,15,16,17)/t10-/m0/s1
InChIKeyZBIIZGLJBRDXNQ-JTQLQIEISA-N
MW302.29 g/mol
LogP0.92
Rot. Bonds5

About N-[3-[[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]-1H-1,2,4-triazol-5-yl]nitramide

N-[3-[[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]-1H-1,2,4-triazol-5-yl]nitramide (PubChem CID 135850808) has the molecular formula C13H14N6O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is N-[3-[[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]-1H-1,2,4-triazol-5-yl]nitramide.

Molecular Properties

Compound NameN-[3-[[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]-1H-1,2,4-triazol-5-yl]nitramide
PubChem CID135850808
Molecular FormulaC13H14N6O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC NameN-[3-[[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]-1H-1,2,4-triazol-5-yl]nitramide
SMILESO=C1C[C@H](c2ccccc2)CN1Cc1n[nH]c(N[N+](=O)[O-])n1
InChIInChI=1S/C13H14N6O3/c20-12-6-10(9-4-2-1-3-5-9)7-18(12)8-11-14-13(16-15-11)17-19(21)22/h1-5,10H,6-8H2,(H2,14,15,16,17)/t10-/m0/s1
InChIKeyZBIIZGLJBRDXNQ-JTQLQIEISA-N
XLogP0.92
TPSA117.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]-1H-1,2,4-triazol-5-yl]nitramide?
The IUPAC name of N-[3-[[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]-1H-1,2,4-triazol-5-yl]nitramide (CID 135850808) is N-[3-[[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]-1H-1,2,4-triazol-5-yl]nitramide.
What is the SMILES notation for N-[3-[[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]-1H-1,2,4-triazol-5-yl]nitramide?
The canonical SMILES for N-[3-[[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]-1H-1,2,4-triazol-5-yl]nitramide is O=C1C[C@H](c2ccccc2)CN1Cc1n[nH]c(N[N+](=O)[O-])n1.
What is the InChIKey of N-[3-[[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]-1H-1,2,4-triazol-5-yl]nitramide?
The InChIKey is ZBIIZGLJBRDXNQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14N6O3/c20-12-6-10(9-4-2-1-3-5-9)7-18(12)8-11-14-13(16-15-11)17-19(21)22/h1-5,10H,6-8H2,(H2,14,15,16,17)/t10-/m0/s1.
What are the key properties of N-[3-[[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]-1H-1,2,4-triazol-5-yl]nitramide?
N-[3-[[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]-1H-1,2,4-triazol-5-yl]nitramide has a molecular weight of 302.29 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]-1H-1,2,4-triazol-5-yl]nitramide is sourced from PubChem (CID 135850808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).