5-[[2-[3-[4-(fluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]anilino]methyl]benzene-1,3-diol

C22H19FN4O2 — CID 71031676

IUPAC5-[[2-[3-[4-(fluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]anilino]methyl]benzene-1,3-diol
SMILESOc1cc(O)cc(CNc2ccccc2-c2nc(-c3ccc(CF)cc3)n[nH]2)c1
InChIInChI=1S/C22H19FN4O2/c23-12-14-5-7-16(8-6-14)21-25-22(27-26-21)19-3-1-2-4-20(19)24-13-15-9-17(28)11-18(29)10-15/h1-11,24,28-29H,12-13H2,(H,25,26,27)
InChIKeyPHIDRUICJZCYSW-UHFFFAOYSA-N
MW390.42 g/mol
LogP4.63
Rot. Bonds6

About 5-[[2-[3-[4-(fluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]anilino]methyl]benzene-1,3-diol

5-[[2-[3-[4-(fluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]anilino]methyl]benzene-1,3-diol (PubChem CID 71031676) has the molecular formula C22H19FN4O2 and a molecular weight of 390.42 g/mol. Its IUPAC name is 5-[[2-[3-[4-(fluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]anilino]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[[2-[3-[4-(fluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]anilino]methyl]benzene-1,3-diol
PubChem CID71031676
Molecular FormulaC22H19FN4O2
Molecular Weight390.42 g/mol
Exact Mass390.15
IUPAC Name5-[[2-[3-[4-(fluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]anilino]methyl]benzene-1,3-diol
SMILESOc1cc(O)cc(CNc2ccccc2-c2nc(-c3ccc(CF)cc3)n[nH]2)c1
InChIInChI=1S/C22H19FN4O2/c23-12-14-5-7-16(8-6-14)21-25-22(27-26-21)19-3-1-2-4-20(19)24-13-15-9-17(28)11-18(29)10-15/h1-11,24,28-29H,12-13H2,(H,25,26,27)
InChIKeyPHIDRUICJZCYSW-UHFFFAOYSA-N
XLogP4.63
TPSA94.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3-[4-(fluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]anilino]methyl]benzene-1,3-diol?
The IUPAC name of 5-[[2-[3-[4-(fluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]anilino]methyl]benzene-1,3-diol (CID 71031676) is 5-[[2-[3-[4-(fluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]anilino]methyl]benzene-1,3-diol.
What is the SMILES notation for 5-[[2-[3-[4-(fluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]anilino]methyl]benzene-1,3-diol?
The canonical SMILES for 5-[[2-[3-[4-(fluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]anilino]methyl]benzene-1,3-diol is Oc1cc(O)cc(CNc2ccccc2-c2nc(-c3ccc(CF)cc3)n[nH]2)c1.
What is the InChIKey of 5-[[2-[3-[4-(fluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]anilino]methyl]benzene-1,3-diol?
The InChIKey is PHIDRUICJZCYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2/c23-12-14-5-7-16(8-6-14)21-25-22(27-26-21)19-3-1-2-4-20(19)24-13-15-9-17(28)11-18(29)10-15/h1-11,24,28-29H,12-13H2,(H,25,26,27).
What are the key properties of 5-[[2-[3-[4-(fluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]anilino]methyl]benzene-1,3-diol?
5-[[2-[3-[4-(fluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]anilino]methyl]benzene-1,3-diol has a molecular weight of 390.42 g/mol, XLogP of 4.63, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[3-[4-(fluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]anilino]methyl]benzene-1,3-diol is sourced from PubChem (CID 71031676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).