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

C11H17F2N3S — CID 165487963

IUPAC4-cyclohexyl-3-(1,1-difluoropropyl)-1H-1,2,4-triazole-5-thione
SMILESCCC(F)(F)c1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C11H17F2N3S/c1-2-11(12,13)9-14-15-10(17)16(9)8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H,15,17)
InChIKeySHQWRHGKYADUNU-UHFFFAOYSA-N
MW261.34 g/mol
LogP3.95
Rot. Bonds3

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

4-cyclohexyl-3-(1,1-difluoropropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 165487963) has the molecular formula C11H17F2N3S and a molecular weight of 261.34 g/mol. Its IUPAC name is 4-cyclohexyl-3-(1,1-difluoropropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclohexyl-3-(1,1-difluoropropyl)-1H-1,2,4-triazole-5-thione
PubChem CID165487963
Molecular FormulaC11H17F2N3S
Molecular Weight261.34 g/mol
Exact Mass261.11
IUPAC Name4-cyclohexyl-3-(1,1-difluoropropyl)-1H-1,2,4-triazole-5-thione
SMILESCCC(F)(F)c1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C11H17F2N3S/c1-2-11(12,13)9-14-15-10(17)16(9)8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H,15,17)
InChIKeySHQWRHGKYADUNU-UHFFFAOYSA-N
XLogP3.95
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 53.95
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-cyclohexyl-3-(1,1-difluoropropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclohexyl-3-(1,1-difluoropropyl)-1H-1,2,4-triazole-5-thione (CID 165487963) is 4-cyclohexyl-3-(1,1-difluoropropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclohexyl-3-(1,1-difluoropropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclohexyl-3-(1,1-difluoropropyl)-1H-1,2,4-triazole-5-thione is CCC(F)(F)c1n[nH]c(=S)n1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-3-(1,1-difluoropropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SHQWRHGKYADUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3S/c1-2-11(12,13)9-14-15-10(17)16(9)8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H,15,17).
What are the key properties of 4-cyclohexyl-3-(1,1-difluoropropyl)-1H-1,2,4-triazole-5-thione?
4-cyclohexyl-3-(1,1-difluoropropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 261.34 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-(1,1-difluoropropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 165487963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).