3-cyclohexyl-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C15H17N5O2S — CID 6859100

IUPAC3-cyclohexyl-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c1
InChIInChI=1S/C15H17N5O2S/c21-20(22)13-8-4-5-11(9-13)10-16-19-14(17-18-15(19)23)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7H2,(H,18,23)/b16-10+
InChIKeyRGIJSJMHKOHSMH-MHWRWJLKSA-N
MW331.40 g/mol
LogP3.78
Rot. Bonds4

About 3-cyclohexyl-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-cyclohexyl-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6859100) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is 3-cyclohexyl-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclohexyl-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6859100
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC Name3-cyclohexyl-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c1
InChIInChI=1S/C15H17N5O2S/c21-20(22)13-8-4-5-11(9-13)10-16-19-14(17-18-15(19)23)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7H2,(H,18,23)/b16-10+
InChIKeyRGIJSJMHKOHSMH-MHWRWJLKSA-N
XLogP3.78
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 3-cyclohexyl-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclohexyl-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6859100) is 3-cyclohexyl-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclohexyl-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclohexyl-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1cccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c1.
What is the InChIKey of 3-cyclohexyl-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is RGIJSJMHKOHSMH-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H17N5O2S/c21-20(22)13-8-4-5-11(9-13)10-16-19-14(17-18-15(19)23)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7H2,(H,18,23)/b16-10+.
What are the key properties of 3-cyclohexyl-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-cyclohexyl-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 331.40 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6859100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).