4-cyclohexyl-3-(3-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-thione

C15H18N4O2S — CID 4520988

IUPAC4-cyclohexyl-3-(3-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-c2n[nH]c(=S)n2C2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O2S/c1-10-6-5-9-12(13(10)19(20)21)14-16-17-15(22)18(14)11-7-3-2-4-8-11/h5-6,9,11H,2-4,7-8H2,1H3,(H,17,22)
InChIKeyJXKBGOZBCHNBLF-UHFFFAOYSA-N
MW318.40 g/mol
LogP4.33
Rot. Bonds3

About 4-cyclohexyl-3-(3-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-thione

4-cyclohexyl-3-(3-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 4520988) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-cyclohexyl-3-(3-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclohexyl-3-(3-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID4520988
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name4-cyclohexyl-3-(3-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-c2n[nH]c(=S)n2C2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O2S/c1-10-6-5-9-12(13(10)19(20)21)14-16-17-15(22)18(14)11-7-3-2-4-8-11/h5-6,9,11H,2-4,7-8H2,1H3,(H,17,22)
InChIKeyJXKBGOZBCHNBLF-UHFFFAOYSA-N
XLogP4.33
TPSA76.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 54.33
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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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-(3-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclohexyl-3-(3-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-thione (CID 4520988) is 4-cyclohexyl-3-(3-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclohexyl-3-(3-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclohexyl-3-(3-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-thione is Cc1cccc(-c2n[nH]c(=S)n2C2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 4-cyclohexyl-3-(3-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JXKBGOZBCHNBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-10-6-5-9-12(13(10)19(20)21)14-16-17-15(22)18(14)11-7-3-2-4-8-11/h5-6,9,11H,2-4,7-8H2,1H3,(H,17,22).
What are the key properties of 4-cyclohexyl-3-(3-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-thione?
4-cyclohexyl-3-(3-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 318.40 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-(3-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4520988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).