4-tert-butyl-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione

C7H11F2N3S — CID 115390613

IUPAC4-tert-butyl-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)n1c(C(F)F)n[nH]c1=S
InChIInChI=1S/C7H11F2N3S/c1-7(2,3)12-5(4(8)9)10-11-6(12)13/h4H,1-3H3,(H,11,13)
InChIKeyDNKCVLLVNIDETE-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.63
Rot. Bonds1

About 4-tert-butyl-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione

4-tert-butyl-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115390613) has the molecular formula C7H11F2N3S and a molecular weight of 207.25 g/mol. Its IUPAC name is 4-tert-butyl-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione
PubChem CID115390613
Molecular FormulaC7H11F2N3S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name4-tert-butyl-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)n1c(C(F)F)n[nH]c1=S
InChIInChI=1S/C7H11F2N3S/c1-7(2,3)12-5(4(8)9)10-11-6(12)13/h4H,1-3H3,(H,11,13)
InChIKeyDNKCVLLVNIDETE-UHFFFAOYSA-N
XLogP2.63
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-tert-butyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 113300346
4-tert-butyl-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390550
4-(3-methylpentan-3-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 106328806
4-tert-butyl-3-(2,2-dimethylcyclopropyl)-1H-1,2,4-triazole-5-thione
CID 107002080
3-(5-bromo-2-pyridinyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione
CID 113300304
4-tert-butyl-3-hexyl-1H-1,2,4-triazole-5-thione
CID 114753130
4-tert-butyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione
CID 115390676
4-tert-butyl-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 115391635
3,4-bis(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 71422538
4-ethyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazole-5-thione
CID 103310061
3-[(1S,2S)-1-amino-2-methylbutyl]-4-tert-butyl-1H-1,2,4-triazol-5-one
CID 102655145
4-tert-butyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione
CID 115390517

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-tert-butyl-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione (CID 115390613) is 4-tert-butyl-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-tert-butyl-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-tert-butyl-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione is CC(C)(C)n1c(C(F)F)n[nH]c1=S.
What is the InChIKey of 4-tert-butyl-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DNKCVLLVNIDETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2N3S/c1-7(2,3)12-5(4(8)9)10-11-6(12)13/h4H,1-3H3,(H,11,13).
What are the key properties of 4-tert-butyl-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione?
4-tert-butyl-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 207.25 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).