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

C9H13F4N3O — CID 115396579

IUPAC[4-tert-butyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)(C)n1c(CO)nnc1C(F)(F)C(F)F
InChIInChI=1S/C9H13F4N3O/c1-8(2,3)16-5(4-17)14-15-7(16)9(12,13)6(10)11/h6,17H,4H2,1-3H3
InChIKeyTYHPOGDKNRXWBH-UHFFFAOYSA-N
MW255.21 g/mol
LogP1.88
Rot. Bonds3

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

[4-tert-butyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 115396579) has the molecular formula C9H13F4N3O and a molecular weight of 255.21 g/mol. Its IUPAC name is [4-tert-butyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-tert-butyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol
PubChem CID115396579
Molecular FormulaC9H13F4N3O
Molecular Weight255.21 g/mol
Exact Mass255.10
IUPAC Name[4-tert-butyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)(C)n1c(CO)nnc1C(F)(F)C(F)F
InChIInChI=1S/C9H13F4N3O/c1-8(2,3)16-5(4-17)14-15-7(16)9(12,13)6(10)11/h6,17H,4H2,1-3H3
InChIKeyTYHPOGDKNRXWBH-UHFFFAOYSA-N
XLogP1.88
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.21
LogP ≤ 51.88
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

[5-Propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanol
CID 129190894
[4-Tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213635
[4-Tert-butyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213636
[5-[2-(2,2-Difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]methanol
CID 103213637
[4-Ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213638
[5-[2-(2,2-Difluoroethoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]methanol
CID 103213642
[4-Methyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213643
[5-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 103311288
[5-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 103311289
[4-Cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazol-3-yl]methanol
CID 103311290
[4-Tert-butyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazol-3-yl]methanol
CID 103311291
[4-Ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazol-3-yl]methanol
CID 103311292

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-tert-butyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol (CID 115396579) is [4-tert-butyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-tert-butyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-tert-butyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol is CC(C)(C)n1c(CO)nnc1C(F)(F)C(F)F.
What is the InChIKey of [4-tert-butyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is TYHPOGDKNRXWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F4N3O/c1-8(2,3)16-5(4-17)14-15-7(16)9(12,13)6(10)11/h6,17H,4H2,1-3H3.
What are the key properties of [4-tert-butyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol?
[4-tert-butyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 255.21 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115396579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).