[4-ethyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol

C7H9F4N3O — CID 115396743

IUPAC[4-ethyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol
SMILESCCn1c(CO)nnc1C(F)(F)C(F)F
InChIInChI=1S/C7H9F4N3O/c1-2-14-4(3-15)12-13-6(14)7(10,11)5(8)9/h5,15H,2-3H2,1H3
InChIKeyKZQVKSCNTWSHRE-UHFFFAOYSA-N
MW227.16 g/mol
LogP1.15
Rot. Bonds4

About [4-ethyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol

[4-ethyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 115396743) has the molecular formula C7H9F4N3O and a molecular weight of 227.16 g/mol. Its IUPAC name is [4-ethyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-ethyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol
PubChem CID115396743
Molecular FormulaC7H9F4N3O
Molecular Weight227.16 g/mol
Exact Mass227.07
IUPAC Name[4-ethyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol
SMILESCCn1c(CO)nnc1C(F)(F)C(F)F
InChIInChI=1S/C7H9F4N3O/c1-2-14-4(3-15)12-13-6(14)7(10,11)5(8)9/h5,15H,2-3H2,1H3
InChIKeyKZQVKSCNTWSHRE-UHFFFAOYSA-N
XLogP1.15
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.16
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

[4-propan-2-yl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol
CID 115396232
4-ethyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole-5-thione
CID 115389679
3-(bromomethyl)-4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
CID 115399626
[4-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanol
CID 115396597
[4-tert-butyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol
CID 115396445
[4-ethyl-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]methanol
CID 112605942
(5-tert-butyl-4-ethyl-1,2,4-triazol-3-yl)methanamine
CID 112593472
[5-(2-methylsulfonylpropan-2-yl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 115396774
[5-(3-bicyclo[3.1.0]hexanyl)-4-ethyl-1,2,4-triazol-3-yl]methanol
CID 115396745
[4-ethyl-5-(1-methylcyclopentyl)-1,2,4-triazol-3-yl]methanol
CID 115396722
4-propyl-3-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole
CID 115394961
3-(chloromethyl)-4-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole
CID 113301814

Frequently Asked Questions

What is the IUPAC name of [4-ethyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-ethyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol (CID 115396743) is [4-ethyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-ethyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-ethyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol is CCn1c(CO)nnc1C(F)(F)C(F)F.
What is the InChIKey of [4-ethyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is KZQVKSCNTWSHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F4N3O/c1-2-14-4(3-15)12-13-6(14)7(10,11)5(8)9/h5,15H,2-3H2,1H3.
What are the key properties of [4-ethyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol?
[4-ethyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 227.16 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115396743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).