1-(1,1,1-trifluoro-2-methylpropan-2-yl)-2H-tetrazole-5-thione

C5H7F3N4S — CID 130909340

IUPAC1-(1,1,1-trifluoro-2-methylpropan-2-yl)-2H-tetrazole-5-thione
SMILESCC(C)(n1[nH]nnc1=S)C(F)(F)F
InChIInChI=1S/C5H7F3N4S/c1-4(2,5(6,7)8)12-3(13)9-10-11-12/h1-2H3,(H,9,11,13)
InChIKeyTYYRZXXLPMZDKN-UHFFFAOYSA-N
MW212.20 g/mol
LogP1.63
Rot. Bonds1

About 1-(1,1,1-trifluoro-2-methylpropan-2-yl)-2H-tetrazole-5-thione

1-(1,1,1-trifluoro-2-methylpropan-2-yl)-2H-tetrazole-5-thione (PubChem CID 130909340) has the molecular formula C5H7F3N4S and a molecular weight of 212.20 g/mol. Its IUPAC name is 1-(1,1,1-trifluoro-2-methylpropan-2-yl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(1,1,1-trifluoro-2-methylpropan-2-yl)-2H-tetrazole-5-thione
PubChem CID130909340
Molecular FormulaC5H7F3N4S
Molecular Weight212.20 g/mol
Exact Mass212.03
IUPAC Name1-(1,1,1-trifluoro-2-methylpropan-2-yl)-2H-tetrazole-5-thione
SMILESCC(C)(n1[nH]nnc1=S)C(F)(F)F
InChIInChI=1S/C5H7F3N4S/c1-4(2,5(6,7)8)12-3(13)9-10-11-12/h1-2H3,(H,9,11,13)
InChIKeyTYYRZXXLPMZDKN-UHFFFAOYSA-N
XLogP1.63
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 51.63
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-tert-butyl-2,5-dihydro-1H-1,2,3,4-tetrazole-5-thione
CID 2729625
1-[1-(trifluoromethyl)cyclopropyl]-2H-tetrazole-5-thione
CID 106215269
1-(1,1,1-trifluoropropan-2-yl)-2H-tetrazole-5-thione
CID 130948217
1-(1,1-difluoropropan-2-yl)-2H-tetrazole-5-thione
CID 130992840

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1-trifluoro-2-methylpropan-2-yl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(1,1,1-trifluoro-2-methylpropan-2-yl)-2H-tetrazole-5-thione (CID 130909340) is 1-(1,1,1-trifluoro-2-methylpropan-2-yl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(1,1,1-trifluoro-2-methylpropan-2-yl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(1,1,1-trifluoro-2-methylpropan-2-yl)-2H-tetrazole-5-thione is CC(C)(n1[nH]nnc1=S)C(F)(F)F.
What is the InChIKey of 1-(1,1,1-trifluoro-2-methylpropan-2-yl)-2H-tetrazole-5-thione?
The InChIKey is TYYRZXXLPMZDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3N4S/c1-4(2,5(6,7)8)12-3(13)9-10-11-12/h1-2H3,(H,9,11,13).
What are the key properties of 1-(1,1,1-trifluoro-2-methylpropan-2-yl)-2H-tetrazole-5-thione?
1-(1,1,1-trifluoro-2-methylpropan-2-yl)-2H-tetrazole-5-thione has a molecular weight of 212.20 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1-trifluoro-2-methylpropan-2-yl)-2H-tetrazole-5-thione is sourced from PubChem (CID 130909340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).