3-pentyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione

C9H14F3N3S — CID 165463642

IUPAC3-pentyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
SMILESCCCCCc1n[nH]c(=S)n1CC(F)(F)F
InChIInChI=1S/C9H14F3N3S/c1-2-3-4-5-7-13-14-8(16)15(7)6-9(10,11)12/h2-6H2,1H3,(H,14,16)
InChIKeyYGNGQFPCBCPIMS-UHFFFAOYSA-N
MW253.29 g/mol
LogP3.24
Rot. Bonds5

About 3-pentyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione

3-pentyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 165463642) has the molecular formula C9H14F3N3S and a molecular weight of 253.29 g/mol. Its IUPAC name is 3-pentyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-pentyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
PubChem CID165463642
Molecular FormulaC9H14F3N3S
Molecular Weight253.29 g/mol
Exact Mass253.09
IUPAC Name3-pentyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
SMILESCCCCCc1n[nH]c(=S)n1CC(F)(F)F
InChIInChI=1S/C9H14F3N3S/c1-2-3-4-5-7-13-14-8(16)15(7)6-9(10,11)12/h2-6H2,1H3,(H,14,16)
InChIKeyYGNGQFPCBCPIMS-UHFFFAOYSA-N
XLogP3.24
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-pentyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-pentyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione (CID 165463642) is 3-pentyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-pentyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-pentyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione is CCCCCc1n[nH]c(=S)n1CC(F)(F)F.
What is the InChIKey of 3-pentyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YGNGQFPCBCPIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3S/c1-2-3-4-5-7-13-14-8(16)15(7)6-9(10,11)12/h2-6H2,1H3,(H,14,16).
What are the key properties of 3-pentyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione?
3-pentyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 253.29 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 165463642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).