5-[4-fluoro-3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxamide

C18H14F4N4O2 — CID 10000699

IUPAC5-[4-fluoro-3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1nc(C(N)=O)nc1-c1ccc(F)c(-c2ccccc2OCC(F)(F)F)c1
InChIInChI=1S/C18H14F4N4O2/c1-26-17(24-16(25-26)15(23)27)10-6-7-13(19)12(8-10)11-4-2-3-5-14(11)28-9-18(20,21)22/h2-8H,9H2,1H3,(H2,23,27)
InChIKeyPKUWJZKDBBPEIY-UHFFFAOYSA-N
MW394.33 g/mol
LogP3.33
Rot. Bonds5

About 5-[4-fluoro-3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxamide

5-[4-fluoro-3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 10000699) has the molecular formula C18H14F4N4O2 and a molecular weight of 394.33 g/mol. Its IUPAC name is 5-[4-fluoro-3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-[4-fluoro-3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxamide
PubChem CID10000699
Molecular FormulaC18H14F4N4O2
Molecular Weight394.33 g/mol
Exact Mass394.11
IUPAC Name5-[4-fluoro-3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1nc(C(N)=O)nc1-c1ccc(F)c(-c2ccccc2OCC(F)(F)F)c1
InChIInChI=1S/C18H14F4N4O2/c1-26-17(24-16(25-26)15(23)27)10-6-7-13(19)12(8-10)11-4-2-3-5-14(11)28-9-18(20,21)22/h2-8H,9H2,1H3,(H2,23,27)
InChIKeyPKUWJZKDBBPEIY-UHFFFAOYSA-N
XLogP3.33
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-[4-fluoro-3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxamide (CID 10000699) is 5-[4-fluoro-3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-[4-fluoro-3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-[4-fluoro-3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxamide is Cn1nc(C(N)=O)nc1-c1ccc(F)c(-c2ccccc2OCC(F)(F)F)c1.
What is the InChIKey of 5-[4-fluoro-3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is PKUWJZKDBBPEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N4O2/c1-26-17(24-16(25-26)15(23)27)10-6-7-13(19)12(8-10)11-4-2-3-5-14(11)28-9-18(20,21)22/h2-8H,9H2,1H3,(H2,23,27).
What are the key properties of 5-[4-fluoro-3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxamide?
5-[4-fluoro-3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 394.33 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 10000699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).