1-(3,3,3-trifluoropropyl)-2H-tetrazole-5-thione

C4H5F3N4S — CID 63226693

IUPAC1-(3,3,3-trifluoropropyl)-2H-tetrazole-5-thione
SMILESFC(F)(F)CCn1[nH]nnc1=S
InChIInChI=1S/C4H5F3N4S/c5-4(6,7)1-2-11-3(12)8-9-10-11/h1-2H2,(H,8,10,12)
InChIKeyUZGXPRPKEDKPRP-UHFFFAOYSA-N
MW198.17 g/mol
LogP1.29
Rot. Bonds2

About 1-(3,3,3-trifluoropropyl)-2H-tetrazole-5-thione

1-(3,3,3-trifluoropropyl)-2H-tetrazole-5-thione (PubChem CID 63226693) has the molecular formula C4H5F3N4S and a molecular weight of 198.17 g/mol. Its IUPAC name is 1-(3,3,3-trifluoropropyl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(3,3,3-trifluoropropyl)-2H-tetrazole-5-thione
PubChem CID63226693
Molecular FormulaC4H5F3N4S
Molecular Weight198.17 g/mol
Exact Mass198.02
IUPAC Name1-(3,3,3-trifluoropropyl)-2H-tetrazole-5-thione
SMILESFC(F)(F)CCn1[nH]nnc1=S
InChIInChI=1S/C4H5F3N4S/c5-4(6,7)1-2-11-3(12)8-9-10-11/h1-2H2,(H,8,10,12)
InChIKeyUZGXPRPKEDKPRP-UHFFFAOYSA-N
XLogP1.29
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 51.29
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-(2,2,2-trifluoroethyl)-1H-1,2,3,4-tetrazole-5-thiol
CID 18924569
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-(5,5,5-trifluoropentyl)-2H-tetrazole-5-thione
CID 115520989
1-(4-fluorobutyl)-2H-tetrazole-5-thione
CID 130592980
1-(4,4-difluorobutan-2-yl)-2H-tetrazole-5-thione
CID 130677773
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
1-(3,3-Difluorocyclobutyl)-1h-1,2,3,4-tetrazole-5-thiol
CID 164651853
4-amino-3-(trifluoromethyl)-3H-1,2,4-triazole-5-thione
CID 170922231

Frequently Asked Questions

What is the IUPAC name of 1-(3,3,3-trifluoropropyl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(3,3,3-trifluoropropyl)-2H-tetrazole-5-thione (CID 63226693) is 1-(3,3,3-trifluoropropyl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(3,3,3-trifluoropropyl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(3,3,3-trifluoropropyl)-2H-tetrazole-5-thione is FC(F)(F)CCn1[nH]nnc1=S.
What is the InChIKey of 1-(3,3,3-trifluoropropyl)-2H-tetrazole-5-thione?
The InChIKey is UZGXPRPKEDKPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3N4S/c5-4(6,7)1-2-11-3(12)8-9-10-11/h1-2H2,(H,8,10,12).
What are the key properties of 1-(3,3,3-trifluoropropyl)-2H-tetrazole-5-thione?
1-(3,3,3-trifluoropropyl)-2H-tetrazole-5-thione has a molecular weight of 198.17 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoropropyl)-2H-tetrazole-5-thione is sourced from PubChem (CID 63226693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).