1-[1-(trifluoromethyl)cyclopropyl]-2H-tetrazole-5-thione

C5H5F3N4S — CID 106215269

IUPAC1-[1-(trifluoromethyl)cyclopropyl]-2H-tetrazole-5-thione
SMILESFC(F)(F)C1(n2[nH]nnc2=S)CC1
InChIInChI=1S/C5H5F3N4S/c6-5(7,8)4(1-2-4)12-3(13)9-10-11-12/h1-2H2,(H,9,11,13)
InChIKeyGQMLZVNVNXEHHU-UHFFFAOYSA-N
MW210.18 g/mol
LogP1.39
Rot. Bonds1

About 1-[1-(trifluoromethyl)cyclopropyl]-2H-tetrazole-5-thione

1-[1-(trifluoromethyl)cyclopropyl]-2H-tetrazole-5-thione (PubChem CID 106215269) has the molecular formula C5H5F3N4S and a molecular weight of 210.18 g/mol. Its IUPAC name is 1-[1-(trifluoromethyl)cyclopropyl]-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-[1-(trifluoromethyl)cyclopropyl]-2H-tetrazole-5-thione
PubChem CID106215269
Molecular FormulaC5H5F3N4S
Molecular Weight210.18 g/mol
Exact Mass210.02
IUPAC Name1-[1-(trifluoromethyl)cyclopropyl]-2H-tetrazole-5-thione
SMILESFC(F)(F)C1(n2[nH]nnc2=S)CC1
InChIInChI=1S/C5H5F3N4S/c6-5(7,8)4(1-2-4)12-3(13)9-10-11-12/h1-2H2,(H,9,11,13)
InChIKeyGQMLZVNVNXEHHU-UHFFFAOYSA-N
XLogP1.39
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1,1-trifluoro-2-methylpropan-2-yl)-2H-tetrazole-5-thione
CID 130909340
1-(1-methylcyclopropyl)-2H-tetrazole-5-thione
CID 116192650

Frequently Asked Questions

What is the IUPAC name of 1-[1-(trifluoromethyl)cyclopropyl]-2H-tetrazole-5-thione?
The IUPAC name of 1-[1-(trifluoromethyl)cyclopropyl]-2H-tetrazole-5-thione (CID 106215269) is 1-[1-(trifluoromethyl)cyclopropyl]-2H-tetrazole-5-thione.
What is the SMILES notation for 1-[1-(trifluoromethyl)cyclopropyl]-2H-tetrazole-5-thione?
The canonical SMILES for 1-[1-(trifluoromethyl)cyclopropyl]-2H-tetrazole-5-thione is FC(F)(F)C1(n2[nH]nnc2=S)CC1.
What is the InChIKey of 1-[1-(trifluoromethyl)cyclopropyl]-2H-tetrazole-5-thione?
The InChIKey is GQMLZVNVNXEHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N4S/c6-5(7,8)4(1-2-4)12-3(13)9-10-11-12/h1-2H2,(H,9,11,13).
What are the key properties of 1-[1-(trifluoromethyl)cyclopropyl]-2H-tetrazole-5-thione?
1-[1-(trifluoromethyl)cyclopropyl]-2H-tetrazole-5-thione has a molecular weight of 210.18 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(trifluoromethyl)cyclopropyl]-2H-tetrazole-5-thione is sourced from PubChem (CID 106215269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).