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

C11H18F3N3O2 — CID 103213646

IUPAC[4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
SMILESCC(C)Cn1c(CO)nnc1CCOCC(F)(F)F
InChIInChI=1S/C11H18F3N3O2/c1-8(2)5-17-9(15-16-10(17)6-18)3-4-19-7-11(12,13)14/h8,18H,3-7H2,1-2H3
InChIKeyMXQXQLKIOPDQJJ-UHFFFAOYSA-N
MW281.28 g/mol
LogP1.55
Rot. Bonds7

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

[4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol (PubChem CID 103213646) has the molecular formula C11H18F3N3O2 and a molecular weight of 281.28 g/mol. Its IUPAC name is [4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
PubChem CID103213646
Molecular FormulaC11H18F3N3O2
Molecular Weight281.28 g/mol
Exact Mass281.14
IUPAC Name[4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
SMILESCC(C)Cn1c(CO)nnc1CCOCC(F)(F)F
InChIInChI=1S/C11H18F3N3O2/c1-8(2)5-17-9(15-16-10(17)6-18)3-4-19-7-11(12,13)14/h8,18H,3-7H2,1-2H3
InChIKeyMXQXQLKIOPDQJJ-UHFFFAOYSA-N
XLogP1.55
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.55
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

2-[3-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-1-yl]ethanol
CID 72895454
[5-(Difluoromethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 115395995
[5-Ethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanol
CID 126712835
[5-Propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanol
CID 129190894
(4-(2-((tert-Butyldimethylsilyl)oxy)ethyl)-5-(difluoromethyl)-4H-1,2,4-triazol-3-yl)methanol
CID 168206378
(4-(2-((tert-Butyldimethylsilyl)oxy)ethyl)-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl)methanol
CID 168206395
(4-methyl-5-{[1-(4,4,4-trifluorobutyl)piperidin-4-yl]methyl}-4H-1,2,4-triazol-3-yl)methanol
CID 50948143
2-[(5-Cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]ethanol
CID 60302244
3-Chloro-5-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 63827792
3-Chloro-5-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 63827795
[2-[3-(2,2,2-Trifluoroethoxy)propyl]-1,2,4-triazol-3-yl]methanol
CID 65650647
[5-(4,4-Difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 81934435

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol (CID 103213646) is [4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol is CC(C)Cn1c(CO)nnc1CCOCC(F)(F)F.
What is the InChIKey of [4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol?
The InChIKey is MXQXQLKIOPDQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O2/c1-8(2)5-17-9(15-16-10(17)6-18)3-4-19-7-11(12,13)14/h8,18H,3-7H2,1-2H3.
What are the key properties of [4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol?
[4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol has a molecular weight of 281.28 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 103213646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).