methoxy-[4-[1-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]phenyl]methanol

C14H16F3N3O2 — CID 126669250

IUPACmethoxy-[4-[1-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]phenyl]methanol
SMILESCOC(O)c1ccc(-c2ncn(CCCC(F)(F)F)n2)cc1
InChIInChI=1S/C14H16F3N3O2/c1-22-13(21)11-5-3-10(4-6-11)12-18-9-20(19-12)8-2-7-14(15,16)17/h3-6,9,13,21H,2,7-8H2,1H3
InChIKeyPWFPDTBXMUOJTR-UHFFFAOYSA-N
MW315.29 g/mol
LogP2.92
Rot. Bonds6

About methoxy-[4-[1-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]phenyl]methanol

methoxy-[4-[1-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]phenyl]methanol (PubChem CID 126669250) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.29 g/mol. Its IUPAC name is methoxy-[4-[1-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]phenyl]methanol.

Molecular Properties

Compound Namemethoxy-[4-[1-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]phenyl]methanol
PubChem CID126669250
Molecular FormulaC14H16F3N3O2
Molecular Weight315.29 g/mol
Exact Mass315.12
IUPAC Namemethoxy-[4-[1-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]phenyl]methanol
SMILESCOC(O)c1ccc(-c2ncn(CCCC(F)(F)F)n2)cc1
InChIInChI=1S/C14H16F3N3O2/c1-22-13(21)11-5-3-10(4-6-11)12-18-9-20(19-12)8-2-7-14(15,16)17/h3-6,9,13,21H,2,7-8H2,1H3
InChIKeyPWFPDTBXMUOJTR-UHFFFAOYSA-N
XLogP2.92
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methoxy-[4-[1-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]phenyl]methanol?
The IUPAC name of methoxy-[4-[1-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]phenyl]methanol (CID 126669250) is methoxy-[4-[1-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]phenyl]methanol.
What is the SMILES notation for methoxy-[4-[1-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]phenyl]methanol?
The canonical SMILES for methoxy-[4-[1-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]phenyl]methanol is COC(O)c1ccc(-c2ncn(CCCC(F)(F)F)n2)cc1.
What is the InChIKey of methoxy-[4-[1-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]phenyl]methanol?
The InChIKey is PWFPDTBXMUOJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2/c1-22-13(21)11-5-3-10(4-6-11)12-18-9-20(19-12)8-2-7-14(15,16)17/h3-6,9,13,21H,2,7-8H2,1H3.
What are the key properties of methoxy-[4-[1-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]phenyl]methanol?
methoxy-[4-[1-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]phenyl]methanol has a molecular weight of 315.29 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy-[4-[1-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-yl]phenyl]methanol is sourced from PubChem (CID 126669250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).