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

C11H19F2N3O2 — CID 103213635

IUPAC[4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
SMILESCC(C)(C)n1c(CO)nnc1CCOCC(F)F
InChIInChI=1S/C11H19F2N3O2/c1-11(2,3)16-9(14-15-10(16)6-17)4-5-18-7-8(12)13/h8,17H,4-7H2,1-3H3
InChIKeyGJLIDDRWTYVGJI-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.35
Rot. Bonds6

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

[4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol (PubChem CID 103213635) has the molecular formula C11H19F2N3O2 and a molecular weight of 263.29 g/mol. Its IUPAC name is [4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
PubChem CID103213635
Molecular FormulaC11H19F2N3O2
Molecular Weight263.29 g/mol
Exact Mass263.14
IUPAC Name[4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
SMILESCC(C)(C)n1c(CO)nnc1CCOCC(F)F
InChIInChI=1S/C11H19F2N3O2/c1-11(2,3)16-9(14-15-10(16)6-17)4-5-18-7-8(12)13/h8,17H,4-7H2,1-3H3
InChIKeyGJLIDDRWTYVGJI-UHFFFAOYSA-N
XLogP1.35
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-[2-(2,2-Difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 103213629
[4-(2-Methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213630
[4-Propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213632
[4-Propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]methanol
CID 103213633
[4-Cyclopropyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213634
[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-propyl-1,2,4-triazol-3-yl]methanol
CID 103213640
[4-Propyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213641
[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

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol (CID 103213635) is [4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol is CC(C)(C)n1c(CO)nnc1CCOCC(F)F.
What is the InChIKey of [4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol?
The InChIKey is GJLIDDRWTYVGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2N3O2/c1-11(2,3)16-9(14-15-10(16)6-17)4-5-18-7-8(12)13/h8,17H,4-7H2,1-3H3.
What are the key properties of [4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol?
[4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol has a molecular weight of 263.29 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 103213635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).