4-(4,4-difluorocyclohexyl)-1H-1,2,4-triazole-5-thione

C8H11F2N3S — CID 131114982

IUPAC4-(4,4-difluorocyclohexyl)-1H-1,2,4-triazole-5-thione
SMILESFC1(F)CCC(n2cn[nH]c2=S)CC1
InChIInChI=1S/C8H11F2N3S/c9-8(10)3-1-6(2-4-8)13-5-11-12-7(13)14/h5-6H,1-4H2,(H,12,14)
InChIKeySCGMNQAJXHMXHH-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.69
Rot. Bonds1

About 4-(4,4-difluorocyclohexyl)-1H-1,2,4-triazole-5-thione

4-(4,4-difluorocyclohexyl)-1H-1,2,4-triazole-5-thione (PubChem CID 131114982) has the molecular formula C8H11F2N3S and a molecular weight of 219.26 g/mol. Its IUPAC name is 4-(4,4-difluorocyclohexyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4,4-difluorocyclohexyl)-1H-1,2,4-triazole-5-thione
PubChem CID131114982
Molecular FormulaC8H11F2N3S
Molecular Weight219.26 g/mol
Exact Mass219.06
IUPAC Name4-(4,4-difluorocyclohexyl)-1H-1,2,4-triazole-5-thione
SMILESFC1(F)CCC(n2cn[nH]c2=S)CC1
InChIInChI=1S/C8H11F2N3S/c9-8(10)3-1-6(2-4-8)13-5-11-12-7(13)14/h5-6H,1-4H2,(H,12,14)
InChIKeySCGMNQAJXHMXHH-UHFFFAOYSA-N
XLogP2.69
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.69
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 4-(4,4-difluorocyclohexyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4,4-difluorocyclohexyl)-1H-1,2,4-triazole-5-thione (CID 131114982) is 4-(4,4-difluorocyclohexyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4,4-difluorocyclohexyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4,4-difluorocyclohexyl)-1H-1,2,4-triazole-5-thione is FC1(F)CCC(n2cn[nH]c2=S)CC1.
What is the InChIKey of 4-(4,4-difluorocyclohexyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SCGMNQAJXHMXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3S/c9-8(10)3-1-6(2-4-8)13-5-11-12-7(13)14/h5-6H,1-4H2,(H,12,14).
What are the key properties of 4-(4,4-difluorocyclohexyl)-1H-1,2,4-triazole-5-thione?
4-(4,4-difluorocyclohexyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 219.26 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluorocyclohexyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 131114982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).