1-(1,1,1-trifluoropropan-2-yl)-2H-tetrazole-5-thione

C4H5F3N4S — CID 130948217

IUPAC1-(1,1,1-trifluoropropan-2-yl)-2H-tetrazole-5-thione
SMILESCC(n1[nH]nnc1=S)C(F)(F)F
InChIInChI=1S/C4H5F3N4S/c1-2(4(5,6)7)11-3(12)8-9-10-11/h2H,1H3,(H,8,10,12)
InChIKeyUAABVTUOPHXOCN-UHFFFAOYSA-N
MW198.17 g/mol
LogP1.46
Rot. Bonds1

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

1-(1,1,1-trifluoropropan-2-yl)-2H-tetrazole-5-thione (PubChem CID 130948217) has the molecular formula C4H5F3N4S and a molecular weight of 198.17 g/mol. Its IUPAC name is 1-(1,1,1-trifluoropropan-2-yl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(1,1,1-trifluoropropan-2-yl)-2H-tetrazole-5-thione
PubChem CID130948217
Molecular FormulaC4H5F3N4S
Molecular Weight198.17 g/mol
Exact Mass198.02
IUPAC Name1-(1,1,1-trifluoropropan-2-yl)-2H-tetrazole-5-thione
SMILESCC(n1[nH]nnc1=S)C(F)(F)F
InChIInChI=1S/C4H5F3N4S/c1-2(4(5,6)7)11-3(12)8-9-10-11/h2H,1H3,(H,8,10,12)
InChIKeyUAABVTUOPHXOCN-UHFFFAOYSA-N
XLogP1.46
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 51.46
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

1,2-Dihydro-1-(1-methylethyl)-5H-tetrazole-5-thione
CID 7131396
1-(3,3,3-trifluoropropyl)-2H-tetrazole-5-thione
CID 63226693
1-(4,4,4-trifluorobutan-2-yl)-2H-tetrazole-5-thione
CID 105926375
1-(2,2,3,3-tetrafluoropropyl)-2H-tetrazole-5-thione
CID 106290492
1-(2,2-difluoroethyl)-1H-1,2,3,4-tetrazole-5-thiol
CID 115407856
1-(4,4,4-trifluorobutyl)-2H-tetrazole-5-thione
CID 115520988
1-(4,4-difluorobutan-2-yl)-2H-tetrazole-5-thione
CID 130677773
1-(1,1,1-trifluoro-2-methylpropan-2-yl)-2H-tetrazole-5-thione
CID 130909340
1-(1,1-difluoropropan-2-yl)-2H-tetrazole-5-thione
CID 130992840
1-(3,3-Difluorocyclobutyl)-1h-1,2,3,4-tetrazole-5-thiol
CID 164651853
4-amino-3-(difluoromethyl)-3H-1,2,4-triazole-5-thione
CID 170922232
1-(Butan-2-yl)-1,2-dihydro-5H-tetrazole-5-thione
CID 43149233

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1-trifluoropropan-2-yl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(1,1,1-trifluoropropan-2-yl)-2H-tetrazole-5-thione (CID 130948217) is 1-(1,1,1-trifluoropropan-2-yl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(1,1,1-trifluoropropan-2-yl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(1,1,1-trifluoropropan-2-yl)-2H-tetrazole-5-thione is CC(n1[nH]nnc1=S)C(F)(F)F.
What is the InChIKey of 1-(1,1,1-trifluoropropan-2-yl)-2H-tetrazole-5-thione?
The InChIKey is UAABVTUOPHXOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3N4S/c1-2(4(5,6)7)11-3(12)8-9-10-11/h2H,1H3,(H,8,10,12).
What are the key properties of 1-(1,1,1-trifluoropropan-2-yl)-2H-tetrazole-5-thione?
1-(1,1,1-trifluoropropan-2-yl)-2H-tetrazole-5-thione has a molecular weight of 198.17 g/mol, XLogP of 1.46, 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-trifluoropropan-2-yl)-2H-tetrazole-5-thione is sourced from PubChem (CID 130948217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).