2-[3-[(3-fluorophenoxy)methyl]-5-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-1-yl]ethanol

C19H22FN5O2 — CID 72854886

IUPAC2-[3-[(3-fluorophenoxy)methyl]-5-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-1-yl]ethanol
SMILESCn1nc2c(c1-c1nc(COc3cccc(F)c3)nn1CCO)CCCC2
InChIInChI=1S/C19H22FN5O2/c1-24-18(15-7-2-3-8-16(15)22-24)19-21-17(23-25(19)9-10-26)12-27-14-6-4-5-13(20)11-14/h4-6,11,26H,2-3,7-10,12H2,1H3
InChIKeyKDBYLIJRHOVQIK-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.27
Rot. Bonds6

About 2-[3-[(3-fluorophenoxy)methyl]-5-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-1-yl]ethanol

2-[3-[(3-fluorophenoxy)methyl]-5-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-1-yl]ethanol (PubChem CID 72854886) has the molecular formula C19H22FN5O2 and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-[3-[(3-fluorophenoxy)methyl]-5-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[(3-fluorophenoxy)methyl]-5-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-1-yl]ethanol
PubChem CID72854886
Molecular FormulaC19H22FN5O2
Molecular Weight371.42 g/mol
Exact Mass371.18
IUPAC Name2-[3-[(3-fluorophenoxy)methyl]-5-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-1-yl]ethanol
SMILESCn1nc2c(c1-c1nc(COc3cccc(F)c3)nn1CCO)CCCC2
InChIInChI=1S/C19H22FN5O2/c1-24-18(15-7-2-3-8-16(15)22-24)19-21-17(23-25(19)9-10-26)12-27-14-6-4-5-13(20)11-14/h4-6,11,26H,2-3,7-10,12H2,1H3
InChIKeyKDBYLIJRHOVQIK-UHFFFAOYSA-N
XLogP2.27
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-fluorophenoxy)methyl]-5-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-1-yl]ethanol?
The IUPAC name of 2-[3-[(3-fluorophenoxy)methyl]-5-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-1-yl]ethanol (CID 72854886) is 2-[3-[(3-fluorophenoxy)methyl]-5-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-1-yl]ethanol.
What is the SMILES notation for 2-[3-[(3-fluorophenoxy)methyl]-5-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-1-yl]ethanol?
The canonical SMILES for 2-[3-[(3-fluorophenoxy)methyl]-5-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-1-yl]ethanol is Cn1nc2c(c1-c1nc(COc3cccc(F)c3)nn1CCO)CCCC2.
What is the InChIKey of 2-[3-[(3-fluorophenoxy)methyl]-5-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-1-yl]ethanol?
The InChIKey is KDBYLIJRHOVQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O2/c1-24-18(15-7-2-3-8-16(15)22-24)19-21-17(23-25(19)9-10-26)12-27-14-6-4-5-13(20)11-14/h4-6,11,26H,2-3,7-10,12H2,1H3.
What are the key properties of 2-[3-[(3-fluorophenoxy)methyl]-5-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-1-yl]ethanol?
2-[3-[(3-fluorophenoxy)methyl]-5-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-1-yl]ethanol has a molecular weight of 371.42 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-fluorophenoxy)methyl]-5-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-1-yl]ethanol is sourced from PubChem (CID 72854886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).