1-(4,4,4-trifluorobutyl)-2H-tetrazole-5-thione

C5H7F3N4S — CID 115520988

IUPAC1-(4,4,4-trifluorobutyl)-2H-tetrazole-5-thione
SMILESFC(F)(F)CCCn1[nH]nnc1=S
InChIInChI=1S/C5H7F3N4S/c6-5(7,8)2-1-3-12-4(13)9-10-11-12/h1-3H2,(H,9,11,13)
InChIKeyBYYDEEJWPVYHBW-UHFFFAOYSA-N
MW212.20 g/mol
LogP1.68
Rot. Bonds3

About 1-(4,4,4-trifluorobutyl)-2H-tetrazole-5-thione

1-(4,4,4-trifluorobutyl)-2H-tetrazole-5-thione (PubChem CID 115520988) has the molecular formula C5H7F3N4S and a molecular weight of 212.20 g/mol. Its IUPAC name is 1-(4,4,4-trifluorobutyl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(4,4,4-trifluorobutyl)-2H-tetrazole-5-thione
PubChem CID115520988
Molecular FormulaC5H7F3N4S
Molecular Weight212.20 g/mol
Exact Mass212.03
IUPAC Name1-(4,4,4-trifluorobutyl)-2H-tetrazole-5-thione
SMILESFC(F)(F)CCCn1[nH]nnc1=S
InChIInChI=1S/C5H7F3N4S/c6-5(7,8)2-1-3-12-4(13)9-10-11-12/h1-3H2,(H,9,11,13)
InChIKeyBYYDEEJWPVYHBW-UHFFFAOYSA-N
XLogP1.68
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 51.68
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-(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-(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
1-{[1-(Difluoromethyl)cyclopropyl]methyl}-1h-1,2,3,4-tetrazole-5-thiol
CID 164651920

Frequently Asked Questions

What is the IUPAC name of 1-(4,4,4-trifluorobutyl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(4,4,4-trifluorobutyl)-2H-tetrazole-5-thione (CID 115520988) is 1-(4,4,4-trifluorobutyl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(4,4,4-trifluorobutyl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(4,4,4-trifluorobutyl)-2H-tetrazole-5-thione is FC(F)(F)CCCn1[nH]nnc1=S.
What is the InChIKey of 1-(4,4,4-trifluorobutyl)-2H-tetrazole-5-thione?
The InChIKey is BYYDEEJWPVYHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3N4S/c6-5(7,8)2-1-3-12-4(13)9-10-11-12/h1-3H2,(H,9,11,13).
What are the key properties of 1-(4,4,4-trifluorobutyl)-2H-tetrazole-5-thione?
1-(4,4,4-trifluorobutyl)-2H-tetrazole-5-thione has a molecular weight of 212.20 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,4-trifluorobutyl)-2H-tetrazole-5-thione is sourced from PubChem (CID 115520988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).