3-[[5-cyclopropyl-2-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]phenol

C18H16FN3O — CID 72845786

IUPAC3-[[5-cyclopropyl-2-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]phenol
SMILESOc1cccc(Cc2nc(C3CC3)nn2-c2ccc(F)cc2)c1
InChIInChI=1S/C18H16FN3O/c19-14-6-8-15(9-7-14)22-17(20-18(21-22)13-4-5-13)11-12-2-1-3-16(23)10-12/h1-3,6-10,13,23H,4-5,11H2
InChIKeyBKJDNYBYGZYMNR-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.58
Rot. Bonds4

About 3-[[5-cyclopropyl-2-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]phenol

3-[[5-cyclopropyl-2-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]phenol (PubChem CID 72845786) has the molecular formula C18H16FN3O and a molecular weight of 309.34 g/mol. Its IUPAC name is 3-[[5-cyclopropyl-2-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[5-cyclopropyl-2-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]phenol
PubChem CID72845786
Molecular FormulaC18H16FN3O
Molecular Weight309.34 g/mol
Exact Mass309.13
IUPAC Name3-[[5-cyclopropyl-2-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]phenol
SMILESOc1cccc(Cc2nc(C3CC3)nn2-c2ccc(F)cc2)c1
InChIInChI=1S/C18H16FN3O/c19-14-6-8-15(9-7-14)22-17(20-18(21-22)13-4-5-13)11-12-2-1-3-16(23)10-12/h1-3,6-10,13,23H,4-5,11H2
InChIKeyBKJDNYBYGZYMNR-UHFFFAOYSA-N
XLogP3.58
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyclopropyl-2-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]phenol?
The IUPAC name of 3-[[5-cyclopropyl-2-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]phenol (CID 72845786) is 3-[[5-cyclopropyl-2-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]phenol.
What is the SMILES notation for 3-[[5-cyclopropyl-2-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]phenol?
The canonical SMILES for 3-[[5-cyclopropyl-2-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]phenol is Oc1cccc(Cc2nc(C3CC3)nn2-c2ccc(F)cc2)c1.
What is the InChIKey of 3-[[5-cyclopropyl-2-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]phenol?
The InChIKey is BKJDNYBYGZYMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O/c19-14-6-8-15(9-7-14)22-17(20-18(21-22)13-4-5-13)11-12-2-1-3-16(23)10-12/h1-3,6-10,13,23H,4-5,11H2.
What are the key properties of 3-[[5-cyclopropyl-2-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]phenol?
3-[[5-cyclopropyl-2-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]phenol has a molecular weight of 309.34 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyclopropyl-2-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]phenol is sourced from PubChem (CID 72845786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).