4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole;1-(3-nitrophenyl)ethanone

C16H20N4O3 — CID 178118881

IUPAC4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole;1-(3-nitrophenyl)ethanone
SMILESCC(=O)c1cccc([N+](=O)[O-])c1.CC1CC(c2nncn2C)C1
InChIInChI=1S/C8H13N3.C8H7NO3/c1-6-3-7(4-6)8-10-9-5-11(8)2;1-6(10)7-3-2-4-8(5-7)9(11)12/h5-7H,3-4H2,1-2H3;2-5H,1H3
InChIKeyGEVQIFAZALFEAZ-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.13
Rot. Bonds3

About 4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole;1-(3-nitrophenyl)ethanone

4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole;1-(3-nitrophenyl)ethanone (PubChem CID 178118881) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole;1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole;1-(3-nitrophenyl)ethanone
PubChem CID178118881
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole;1-(3-nitrophenyl)ethanone
SMILESCC(=O)c1cccc([N+](=O)[O-])c1.CC1CC(c2nncn2C)C1
InChIInChI=1S/C8H13N3.C8H7NO3/c1-6-3-7(4-6)8-10-9-5-11(8)2;1-6(10)7-3-2-4-8(5-7)9(11)12/h5-7H,3-4H2,1-2H3;2-5H,1H3
InChIKeyGEVQIFAZALFEAZ-UHFFFAOYSA-N
XLogP3.13
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.13
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'}

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Related Compounds

cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
1-(3-nitrophenyl)ethanone;(E)-1-(3-nitrophenyl)ethylidenehydrazine
CID 172958037
3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole;ethane
CID 178119708
N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide
CID 51525726
(3-nitrophenyl)-(4-phenyl-1,2,4-triazol-3-yl)methanone
CID 163853349
cyclopropanecarbonitrile;2-cyclopropyl-5-(3-nitrophenyl)-1,3-oxazole;1-(3-nitrophenyl)ethanone
CID 161260836
(3-acetylphenyl) 3-nitrobenzoate
CID 785188
N,N-dimethyl-2-(3-nitrophenyl)-2-oxoacetamide
CID 146170231
1-[5-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrophenyl]ethanone
CID 124880311
2-(3-nitrobenzoyl)cyclopropane-1-carboxylic acid
CID 23458570
2-methyl-1-(3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 106741869

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole;1-(3-nitrophenyl)ethanone?
The IUPAC name of 4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole;1-(3-nitrophenyl)ethanone (CID 178118881) is 4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole;1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole;1-(3-nitrophenyl)ethanone?
The canonical SMILES for 4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole;1-(3-nitrophenyl)ethanone is CC(=O)c1cccc([N+](=O)[O-])c1.CC1CC(c2nncn2C)C1.
What is the InChIKey of 4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole;1-(3-nitrophenyl)ethanone?
The InChIKey is GEVQIFAZALFEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3.C8H7NO3/c1-6-3-7(4-6)8-10-9-5-11(8)2;1-6(10)7-3-2-4-8(5-7)9(11)12/h5-7H,3-4H2,1-2H3;2-5H,1H3.
What are the key properties of 4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole;1-(3-nitrophenyl)ethanone?
4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole;1-(3-nitrophenyl)ethanone has a molecular weight of 316.36 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole;1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 178118881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).