3-(2-fluorocyclohexyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C11H18FN3S — CID 140689767

IUPAC3-(2-fluorocyclohexyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(C2CCCCC2F)n[nH]c1=S
InChIInChI=1S/C11H18FN3S/c1-7(2)15-10(13-14-11(15)16)8-5-3-4-6-9(8)12/h7-9H,3-6H2,1-2H3,(H,14,16)
InChIKeySRNCORBOIWZGOR-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.52
Rot. Bonds2

About 3-(2-fluorocyclohexyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-(2-fluorocyclohexyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 140689767) has the molecular formula C11H18FN3S and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-(2-fluorocyclohexyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-fluorocyclohexyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID140689767
Molecular FormulaC11H18FN3S
Molecular Weight243.35 g/mol
Exact Mass243.12
IUPAC Name3-(2-fluorocyclohexyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(C2CCCCC2F)n[nH]c1=S
InChIInChI=1S/C11H18FN3S/c1-7(2)15-10(13-14-11(15)16)8-5-3-4-6-9(8)12/h7-9H,3-6H2,1-2H3,(H,14,16)
InChIKeySRNCORBOIWZGOR-UHFFFAOYSA-N
XLogP3.52
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.52
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-(2-fluorocyclohexyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-fluorocyclohexyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 140689767) is 3-(2-fluorocyclohexyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-fluorocyclohexyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-fluorocyclohexyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)n1c(C2CCCCC2F)n[nH]c1=S.
What is the InChIKey of 3-(2-fluorocyclohexyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is SRNCORBOIWZGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FN3S/c1-7(2)15-10(13-14-11(15)16)8-5-3-4-6-9(8)12/h7-9H,3-6H2,1-2H3,(H,14,16).
What are the key properties of 3-(2-fluorocyclohexyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-(2-fluorocyclohexyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 243.35 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorocyclohexyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 140689767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).