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

C9H14F3N3O2 — CID 103213638

IUPAC[4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
SMILESCCn1c(CO)nnc1CCOCC(F)(F)F
InChIInChI=1S/C9H14F3N3O2/c1-2-15-7(13-14-8(15)5-16)3-4-17-6-9(10,11)12/h16H,2-6H2,1H3
InChIKeyKYOUVXPVEGLVFV-UHFFFAOYSA-N
MW253.22 g/mol
LogP0.91
Rot. Bonds6

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

[4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol (PubChem CID 103213638) has the molecular formula C9H14F3N3O2 and a molecular weight of 253.22 g/mol. Its IUPAC name is [4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
PubChem CID103213638
Molecular FormulaC9H14F3N3O2
Molecular Weight253.22 g/mol
Exact Mass253.10
IUPAC Name[4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
SMILESCCn1c(CO)nnc1CCOCC(F)(F)F
InChIInChI=1S/C9H14F3N3O2/c1-2-15-7(13-14-8(15)5-16)3-4-17-6-9(10,11)12/h16H,2-6H2,1H3
InChIKeyKYOUVXPVEGLVFV-UHFFFAOYSA-N
XLogP0.91
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 50.91
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-ethyl-4-methyl-4H-1,2,4-triazol-3-yl)methanol
CID 53613687
(5-methyl-4-propyl-4H-1,2,4-triazol-3-yl)methanol
CID 71757591
2-[3-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-1-yl]ethanol
CID 72895454
[5-Methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanol
CID 68355492
[4-Methyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]methanol
CID 97619252
[5-(Difluoromethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 115395995
(5-(Difluoromethyl)-4-methyl-4H-1,2,4-triazol-3-yl)methanol
CID 121597947
[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
(1S)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanol
CID 164920643
(1S)-1-[4-(1,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanol
CID 175493668
3-Tert-butyl-5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 55259354

Frequently Asked Questions

What is the IUPAC name of [4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol (CID 103213638) is [4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol is CCn1c(CO)nnc1CCOCC(F)(F)F.
What is the InChIKey of [4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol?
The InChIKey is KYOUVXPVEGLVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O2/c1-2-15-7(13-14-8(15)5-16)3-4-17-6-9(10,11)12/h16H,2-6H2,1H3.
What are the key properties of [4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol?
[4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol has a molecular weight of 253.22 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 103213638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).