5-[2-(4-hydroxyphenyl)ethyl]-4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one

C20H20F3N3O2 — CID 59016033

IUPAC5-[2-(4-hydroxyphenyl)ethyl]-4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
SMILESCCCn1c(CCc2ccc(O)cc2)nn(-c2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C20H20F3N3O2/c1-2-13-25-18(12-5-14-3-10-17(27)11-4-14)24-26(19(25)28)16-8-6-15(7-9-16)20(21,22)23/h3-4,6-11,27H,2,5,12-13H2,1H3
InChIKeyDGLASICVVPNSKS-UHFFFAOYSA-N
MW391.39 g/mol
LogP3.95
Rot. Bonds6

About 5-[2-(4-hydroxyphenyl)ethyl]-4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one

5-[2-(4-hydroxyphenyl)ethyl]-4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one (PubChem CID 59016033) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is 5-[2-(4-hydroxyphenyl)ethyl]-4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[2-(4-hydroxyphenyl)ethyl]-4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
PubChem CID59016033
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name5-[2-(4-hydroxyphenyl)ethyl]-4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
SMILESCCCn1c(CCc2ccc(O)cc2)nn(-c2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C20H20F3N3O2/c1-2-13-25-18(12-5-14-3-10-17(27)11-4-14)24-26(19(25)28)16-8-6-15(7-9-16)20(21,22)23/h3-4,6-11,27H,2,5,12-13H2,1H3
InChIKeyDGLASICVVPNSKS-UHFFFAOYSA-N
XLogP3.95
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-hydroxyphenyl)ethyl]-4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-[2-(4-hydroxyphenyl)ethyl]-4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one (CID 59016033) is 5-[2-(4-hydroxyphenyl)ethyl]-4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[2-(4-hydroxyphenyl)ethyl]-4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-[2-(4-hydroxyphenyl)ethyl]-4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one is CCCn1c(CCc2ccc(O)cc2)nn(-c2ccc(C(F)(F)F)cc2)c1=O.
What is the InChIKey of 5-[2-(4-hydroxyphenyl)ethyl]-4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The InChIKey is DGLASICVVPNSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c1-2-13-25-18(12-5-14-3-10-17(27)11-4-14)24-26(19(25)28)16-8-6-15(7-9-16)20(21,22)23/h3-4,6-11,27H,2,5,12-13H2,1H3.
What are the key properties of 5-[2-(4-hydroxyphenyl)ethyl]-4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
5-[2-(4-hydroxyphenyl)ethyl]-4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one has a molecular weight of 391.39 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-hydroxyphenyl)ethyl]-4-propyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 59016033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).