4-cyclohexyl-3-(2,4-dinitroso-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione

C17H21N5O2S — CID 89318871

IUPAC4-cyclohexyl-3-(2,4-dinitroso-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1cc(-c2n[nH]c(=S)n2C2CCCCC2)c(N=O)cc1N=O
InChIInChI=1S/C17H21N5O2S/c1-10(2)12-8-13(15(21-24)9-14(12)20-23)16-18-19-17(25)22(16)11-6-4-3-5-7-11/h8-11H,3-7H2,1-2H3,(H,19,25)
InChIKeyARKIPRAKZZQHPU-UHFFFAOYSA-N
MW359.46 g/mol
LogP6.03
Rot. Bonds5

About 4-cyclohexyl-3-(2,4-dinitroso-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione

4-cyclohexyl-3-(2,4-dinitroso-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 89318871) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is 4-cyclohexyl-3-(2,4-dinitroso-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclohexyl-3-(2,4-dinitroso-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID89318871
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name4-cyclohexyl-3-(2,4-dinitroso-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1cc(-c2n[nH]c(=S)n2C2CCCCC2)c(N=O)cc1N=O
InChIInChI=1S/C17H21N5O2S/c1-10(2)12-8-13(15(21-24)9-14(12)20-23)16-18-19-17(25)22(16)11-6-4-3-5-7-11/h8-11H,3-7H2,1-2H3,(H,19,25)
InChIKeyARKIPRAKZZQHPU-UHFFFAOYSA-N
XLogP6.03
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.46
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-(2,4-dinitroso-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclohexyl-3-(2,4-dinitroso-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione (CID 89318871) is 4-cyclohexyl-3-(2,4-dinitroso-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclohexyl-3-(2,4-dinitroso-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclohexyl-3-(2,4-dinitroso-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione is CC(C)c1cc(-c2n[nH]c(=S)n2C2CCCCC2)c(N=O)cc1N=O.
What is the InChIKey of 4-cyclohexyl-3-(2,4-dinitroso-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ARKIPRAKZZQHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-10(2)12-8-13(15(21-24)9-14(12)20-23)16-18-19-17(25)22(16)11-6-4-3-5-7-11/h8-11H,3-7H2,1-2H3,(H,19,25).
What are the key properties of 4-cyclohexyl-3-(2,4-dinitroso-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione?
4-cyclohexyl-3-(2,4-dinitroso-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 359.46 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-(2,4-dinitroso-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 89318871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).