1-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]butan-2-one

C12H12N4O3 — CID 113231123

IUPAC1-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]butan-2-one
SMILESCCC(=O)Cn1cnc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H12N4O3/c1-2-11(17)7-15-8-13-12(14-15)9-4-3-5-10(6-9)16(18)19/h3-6,8H,2,7H2,1H3
InChIKeyKKZGXDDKSJHCLQ-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.83
Rot. Bonds5

About 1-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]butan-2-one

1-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]butan-2-one (PubChem CID 113231123) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]butan-2-one.

Molecular Properties

Compound Name1-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]butan-2-one
PubChem CID113231123
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name1-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]butan-2-one
SMILESCCC(=O)Cn1cnc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H12N4O3/c1-2-11(17)7-15-8-13-12(14-15)9-4-3-5-10(6-9)16(18)19/h3-6,8H,2,7H2,1H3
InChIKeyKKZGXDDKSJHCLQ-UHFFFAOYSA-N
XLogP1.83
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]butan-2-one with MolForge

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

Launch Full Analysis

Related Compounds

2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 115622124
1-[(2R)-2-ethylpiperidin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone
CID 95284329
1-(3-methoxypropyl)-3-(3-nitrophenyl)-1,2,4-triazole
CID 99788506
1-[(2S)-2-methoxy-2-phenylethyl]-3-(3-nitrophenyl)-1,2,4-triazole
CID 124729801
1-(3-chlorophenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 111476946
1-(3-methoxyphenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 71991583
1-(4-methylpiperidin-1-yl)-3-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 71991584
tert-butyl 4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
CID 55859902
N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide
CID 52516691
1-[2-(2,2-difluoroethoxy)ethyl]-3-(3-nitrophenyl)-1,2,4-triazole
CID 100633700
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide
CID 52873689
1-(3-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 62023816

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]butan-2-one?
The IUPAC name of 1-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]butan-2-one (CID 113231123) is 1-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]butan-2-one.
What is the SMILES notation for 1-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]butan-2-one?
The canonical SMILES for 1-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]butan-2-one is CCC(=O)Cn1cnc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 1-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]butan-2-one?
The InChIKey is KKZGXDDKSJHCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-2-11(17)7-15-8-13-12(14-15)9-4-3-5-10(6-9)16(18)19/h3-6,8H,2,7H2,1H3.
What are the key properties of 1-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]butan-2-one?
1-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]butan-2-one has a molecular weight of 260.25 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]butan-2-one is sourced from PubChem (CID 113231123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).