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

C14H15Cl2N3S — CID 3005937

IUPAC3-cyclohexyl-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CCCCC2)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H15Cl2N3S/c15-10-6-7-12(11(16)8-10)19-13(17-18-14(19)20)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,18,20)
InChIKeyIQZRYPOAYOKXRI-UHFFFAOYSA-N
MW328.27 g/mol
LogP5.28
Rot. Bonds2

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

3-cyclohexyl-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3005937) has the molecular formula C14H15Cl2N3S and a molecular weight of 328.27 g/mol. Its IUPAC name is 3-cyclohexyl-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclohexyl-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID3005937
Molecular FormulaC14H15Cl2N3S
Molecular Weight328.27 g/mol
Exact Mass327.04
IUPAC Name3-cyclohexyl-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CCCCC2)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H15Cl2N3S/c15-10-6-7-12(11(16)8-10)19-13(17-18-14(19)20)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,18,20)
InChIKeyIQZRYPOAYOKXRI-UHFFFAOYSA-N
XLogP5.28
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.27
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-cyclohexyl-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclohexyl-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione (CID 3005937) is 3-cyclohexyl-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclohexyl-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclohexyl-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(C2CCCCC2)n1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-cyclohexyl-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is IQZRYPOAYOKXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3S/c15-10-6-7-12(11(16)8-10)19-13(17-18-14(19)20)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,18,20).
What are the key properties of 3-cyclohexyl-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione?
3-cyclohexyl-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 328.27 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3005937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).