3-(1-fluoroethenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole;hydrate

C5H5F4N3O — CID 161144865

IUPAC3-(1-fluoroethenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole;hydrate
SMILESC=C(F)c1n[nH]c(C(F)(F)F)n1.O
InChIInChI=1S/C5H3F4N3.H2O/c1-2(6)3-10-4(12-11-3)5(7,8)9;/h1H2,(H,10,11,12);1H2
InChIKeyWBAPKBMNDMXUOW-UHFFFAOYSA-N
MW199.11 g/mol
LogP0.94
Rot. Bonds1

About 3-(1-fluoroethenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole;hydrate

3-(1-fluoroethenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole;hydrate (PubChem CID 161144865) has the molecular formula C5H5F4N3O and a molecular weight of 199.11 g/mol. Its IUPAC name is 3-(1-fluoroethenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole;hydrate.

Molecular Properties

Compound Name3-(1-fluoroethenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole;hydrate
PubChem CID161144865
Molecular FormulaC5H5F4N3O
Molecular Weight199.11 g/mol
Exact Mass199.04
IUPAC Name3-(1-fluoroethenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole;hydrate
SMILESC=C(F)c1n[nH]c(C(F)(F)F)n1.O
InChIInChI=1S/C5H3F4N3.H2O/c1-2(6)3-10-4(12-11-3)5(7,8)9;/h1H2,(H,10,11,12);1H2
InChIKeyWBAPKBMNDMXUOW-UHFFFAOYSA-N
XLogP0.94
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.11
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-fluoroethenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 20684992
5-(2,2-difluoroethenyl)-3-(1-fluoroethenyl)-1H-1,2,4-triazole
CID 20684993
5-(2,2-difluoroethenyl)-3-(1-fluoroethenoxy)-1H-1,2,4-triazole
CID 21134653
3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole
CID 22956415
3-(1,1,2,2-tetrafluoroethyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 58370464
3,5-bis(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole
CID 58370560
3-(1,2,2-trifluoroethenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 59878504
5-(2,2-difluoroethenyl)-3-(1,2,2-trifluoroethenyl)-1H-1,2,4-triazole
CID 59878505
3,5-bis(1,2,2-trifluoroethenyl)-1H-1,2,4-triazole
CID 89333930
ethene;3-fluoro-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 90743890
3,5-bis(trifluoromethyl)-1H-1,2,4-triazole;methane
CID 159394097
3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole;ethenone
CID 90768620

Frequently Asked Questions

What is the IUPAC name of 3-(1-fluoroethenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole;hydrate?
The IUPAC name of 3-(1-fluoroethenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole;hydrate (CID 161144865) is 3-(1-fluoroethenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole;hydrate.
What is the SMILES notation for 3-(1-fluoroethenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole;hydrate?
The canonical SMILES for 3-(1-fluoroethenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole;hydrate is C=C(F)c1n[nH]c(C(F)(F)F)n1.O.
What is the InChIKey of 3-(1-fluoroethenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole;hydrate?
The InChIKey is WBAPKBMNDMXUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F4N3.H2O/c1-2(6)3-10-4(12-11-3)5(7,8)9;/h1H2,(H,10,11,12);1H2.
What are the key properties of 3-(1-fluoroethenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole;hydrate?
3-(1-fluoroethenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole;hydrate has a molecular weight of 199.11 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluoroethenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole;hydrate is sourced from PubChem (CID 161144865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).