4-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-hydroxy-N-propylbenzamide

C20H16F6N4O2 — CID 54585996

IUPAC4-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-hydroxy-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(-n2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)cc1O
InChIInChI=1S/C20H16F6N4O2/c1-2-5-27-18(32)15-4-3-14(9-17(15)31)30-10-16(28-29-30)11-6-12(19(21,22)23)8-13(7-11)20(24,25)26/h3-4,6-10,31H,2,5H2,1H3,(H,27,32)
InChIKeyUINKFHVDLKMTRC-UHFFFAOYSA-N
MW458.36 g/mol
LogP4.82
Rot. Bonds5

About 4-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-hydroxy-N-propylbenzamide

4-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-hydroxy-N-propylbenzamide (PubChem CID 54585996) has the molecular formula C20H16F6N4O2 and a molecular weight of 458.36 g/mol. Its IUPAC name is 4-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-hydroxy-N-propylbenzamide.

Molecular Properties

Compound Name4-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-hydroxy-N-propylbenzamide
PubChem CID54585996
Molecular FormulaC20H16F6N4O2
Molecular Weight458.36 g/mol
Exact Mass458.12
IUPAC Name4-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-hydroxy-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(-n2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)cc1O
InChIInChI=1S/C20H16F6N4O2/c1-2-5-27-18(32)15-4-3-14(9-17(15)31)30-10-16(28-29-30)11-6-12(19(21,22)23)8-13(7-11)20(24,25)26/h3-4,6-10,31H,2,5H2,1H3,(H,27,32)
InChIKeyUINKFHVDLKMTRC-UHFFFAOYSA-N
XLogP4.82
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-hydroxy-N-propylbenzamide?
The IUPAC name of 4-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-hydroxy-N-propylbenzamide (CID 54585996) is 4-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-hydroxy-N-propylbenzamide.
What is the SMILES notation for 4-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-hydroxy-N-propylbenzamide?
The canonical SMILES for 4-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-hydroxy-N-propylbenzamide is CCCNC(=O)c1ccc(-n2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)cc1O.
What is the InChIKey of 4-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-hydroxy-N-propylbenzamide?
The InChIKey is UINKFHVDLKMTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N4O2/c1-2-5-27-18(32)15-4-3-14(9-17(15)31)30-10-16(28-29-30)11-6-12(19(21,22)23)8-13(7-11)20(24,25)26/h3-4,6-10,31H,2,5H2,1H3,(H,27,32).
What are the key properties of 4-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-hydroxy-N-propylbenzamide?
4-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-hydroxy-N-propylbenzamide has a molecular weight of 458.36 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-hydroxy-N-propylbenzamide is sourced from PubChem (CID 54585996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).