N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide

C20H19F3N4O2 — CID 1030273

IUPACN-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-n2nc(OC(C)C)nc2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H19F3N4O2/c1-12(2)29-19-25-18(14-5-4-6-15(11-14)20(21,22)23)27(26-19)17-9-7-16(8-10-17)24-13(3)28/h4-12H,1-3H3,(H,24,28)
InChIKeyZOOSKCWQRUHGJW-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.70
Rot. Bonds5

About N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide

N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide (PubChem CID 1030273) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide
PubChem CID1030273
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC NameN-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-n2nc(OC(C)C)nc2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H19F3N4O2/c1-12(2)29-19-25-18(14-5-4-6-15(11-14)20(21,22)23)27(26-19)17-9-7-16(8-10-17)24-13(3)28/h4-12H,1-3H3,(H,24,28)
InChIKeyZOOSKCWQRUHGJW-UHFFFAOYSA-N
XLogP4.70
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide (CID 1030273) is N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide is CC(=O)Nc1ccc(-n2nc(OC(C)C)nc2-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide?
The InChIKey is ZOOSKCWQRUHGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-12(2)29-19-25-18(14-5-4-6-15(11-14)20(21,22)23)27(26-19)17-9-7-16(8-10-17)24-13(3)28/h4-12H,1-3H3,(H,24,28).
What are the key properties of N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide?
N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide has a molecular weight of 404.39 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide is sourced from PubChem (CID 1030273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).