2-(3-nitro-1,2,4-triazol-1-yl)-N-[(E)-2-phenylethylideneamino]acetamide

C12H12N6O3 — CID 7348324

IUPAC2-(3-nitro-1,2,4-triazol-1-yl)-N-[(E)-2-phenylethylideneamino]acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N/N=C/Cc1ccccc1
InChIInChI=1S/C12H12N6O3/c19-11(8-17-9-13-12(16-17)18(20)21)15-14-7-6-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H,15,19)/b14-7+
InChIKeyPMDLCSJIUZYZQD-VGOFMYFVSA-N
MW288.27 g/mol
LogP0.53
Rot. Bonds6

About 2-(3-nitro-1,2,4-triazol-1-yl)-N-[(E)-2-phenylethylideneamino]acetamide

2-(3-nitro-1,2,4-triazol-1-yl)-N-[(E)-2-phenylethylideneamino]acetamide (PubChem CID 7348324) has the molecular formula C12H12N6O3 and a molecular weight of 288.27 g/mol. Its IUPAC name is 2-(3-nitro-1,2,4-triazol-1-yl)-N-[(E)-2-phenylethylideneamino]acetamide.

Molecular Properties

Compound Name2-(3-nitro-1,2,4-triazol-1-yl)-N-[(E)-2-phenylethylideneamino]acetamide
PubChem CID7348324
Molecular FormulaC12H12N6O3
Molecular Weight288.27 g/mol
Exact Mass288.10
IUPAC Name2-(3-nitro-1,2,4-triazol-1-yl)-N-[(E)-2-phenylethylideneamino]acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N/N=C/Cc1ccccc1
InChIInChI=1S/C12H12N6O3/c19-11(8-17-9-13-12(16-17)18(20)21)15-14-7-6-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H,15,19)/b14-7+
InChIKeyPMDLCSJIUZYZQD-VGOFMYFVSA-N
XLogP0.53
TPSA115.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749081
N-[(E)-anthracen-9-ylmethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 7347003
N-[(4-chlorophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 5204604
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 136713317
N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 136662942
2-(4-nitrophenyl)-N-(2-phenylethylideneamino)acetamide
CID 3396450
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 135682502
2-(3-nitro-1,2,4-triazol-1-yl)-N-[(4-phenylcyclohexyl)methyl]acetamide
CID 56783745
2-chloro-N'-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]benzohydrazide
CID 60519361
2-(3-nitro-1,2,4-triazol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 749084
N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 136919391
2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 47051448

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)-N-[(E)-2-phenylethylideneamino]acetamide?
The IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)-N-[(E)-2-phenylethylideneamino]acetamide (CID 7348324) is 2-(3-nitro-1,2,4-triazol-1-yl)-N-[(E)-2-phenylethylideneamino]acetamide.
What is the SMILES notation for 2-(3-nitro-1,2,4-triazol-1-yl)-N-[(E)-2-phenylethylideneamino]acetamide?
The canonical SMILES for 2-(3-nitro-1,2,4-triazol-1-yl)-N-[(E)-2-phenylethylideneamino]acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)N/N=C/Cc1ccccc1.
What is the InChIKey of 2-(3-nitro-1,2,4-triazol-1-yl)-N-[(E)-2-phenylethylideneamino]acetamide?
The InChIKey is PMDLCSJIUZYZQD-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H12N6O3/c19-11(8-17-9-13-12(16-17)18(20)21)15-14-7-6-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H,15,19)/b14-7+.
What are the key properties of 2-(3-nitro-1,2,4-triazol-1-yl)-N-[(E)-2-phenylethylideneamino]acetamide?
2-(3-nitro-1,2,4-triazol-1-yl)-N-[(E)-2-phenylethylideneamino]acetamide has a molecular weight of 288.27 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-1,2,4-triazol-1-yl)-N-[(E)-2-phenylethylideneamino]acetamide is sourced from PubChem (CID 7348324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).