4-methyl-3-[3-methyl-1-(3-nitrophenyl)cyclobutyl]-1H-1,2,4-triazole-5-thione

C14H16N4O2S — CID 166079463

IUPAC4-methyl-3-[3-methyl-1-(3-nitrophenyl)cyclobutyl]-1H-1,2,4-triazole-5-thione
SMILESCC1CC(c2cccc([N+](=O)[O-])c2)(c2n[nH]c(=S)n2C)C1
InChIInChI=1S/C14H16N4O2S/c1-9-7-14(8-9,12-15-16-13(21)17(12)2)10-4-3-5-11(6-10)18(19)20/h3-6,9H,7-8H2,1-2H3,(H,16,21)
InChIKeyQNQXTOZOBSDCKL-UHFFFAOYSA-N
MW304.38 g/mol
LogP3.10
Rot. Bonds3

About 4-methyl-3-[3-methyl-1-(3-nitrophenyl)cyclobutyl]-1H-1,2,4-triazole-5-thione

4-methyl-3-[3-methyl-1-(3-nitrophenyl)cyclobutyl]-1H-1,2,4-triazole-5-thione (PubChem CID 166079463) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 4-methyl-3-[3-methyl-1-(3-nitrophenyl)cyclobutyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-[3-methyl-1-(3-nitrophenyl)cyclobutyl]-1H-1,2,4-triazole-5-thione
PubChem CID166079463
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name4-methyl-3-[3-methyl-1-(3-nitrophenyl)cyclobutyl]-1H-1,2,4-triazole-5-thione
SMILESCC1CC(c2cccc([N+](=O)[O-])c2)(c2n[nH]c(=S)n2C)C1
InChIInChI=1S/C14H16N4O2S/c1-9-7-14(8-9,12-15-16-13(21)17(12)2)10-4-3-5-11(6-10)18(19)20/h3-6,9H,7-8H2,1-2H3,(H,16,21)
InChIKeyQNQXTOZOBSDCKL-UHFFFAOYSA-N
XLogP3.10
TPSA76.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(3-bromophenyl)-3-methylcyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 155749465
4-methyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione
CID 115389472
3-methyl-1-(3-nitrophenyl)cyclobutane-1-carboxamide
CID 178119315
4-methyl-3-[2-(3-nitrophenyl)propyl]-1H-1,2,4-triazole-5-thione
CID 139350280
3-[1-(2,6-dichloro-4-pyridinyl)-3-fluorocyclobutyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 171854168
3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4-(3-nitrophenyl)benzonitrile
CID 165411409
3-(2,4-dinitrophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 18408630
4-methyl-3-[3-(3-nitrophenyl)oxolan-3-yl]-1,2,4-triazole
CID 155435203
1,3,6,8-tetramethyl-8a-(3-nitrophenyl)-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione
CID 66572942
3-[2-(azepan-1-yl)-4-nitrophenyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 157036055
3-[1-ethyl-3-(3-nitrophenyl)pyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 165411683
3-(3-nitrophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione
CID 165350812

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[3-methyl-1-(3-nitrophenyl)cyclobutyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-[3-methyl-1-(3-nitrophenyl)cyclobutyl]-1H-1,2,4-triazole-5-thione (CID 166079463) is 4-methyl-3-[3-methyl-1-(3-nitrophenyl)cyclobutyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-[3-methyl-1-(3-nitrophenyl)cyclobutyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-[3-methyl-1-(3-nitrophenyl)cyclobutyl]-1H-1,2,4-triazole-5-thione is CC1CC(c2cccc([N+](=O)[O-])c2)(c2n[nH]c(=S)n2C)C1.
What is the InChIKey of 4-methyl-3-[3-methyl-1-(3-nitrophenyl)cyclobutyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is QNQXTOZOBSDCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-9-7-14(8-9,12-15-16-13(21)17(12)2)10-4-3-5-11(6-10)18(19)20/h3-6,9H,7-8H2,1-2H3,(H,16,21).
What are the key properties of 4-methyl-3-[3-methyl-1-(3-nitrophenyl)cyclobutyl]-1H-1,2,4-triazole-5-thione?
4-methyl-3-[3-methyl-1-(3-nitrophenyl)cyclobutyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 304.38 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[3-methyl-1-(3-nitrophenyl)cyclobutyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 166079463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).